NP-MRD: Showing NP-Card for 29-hydroxyhederagenin (NP0028703)

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Record Information

Version

1.0

Created at

2021-06-19 20:31:25 UTC

Updated at

2021-06-29 23:55:39 UTC

NP-MRD ID

NP0028703

Secondary Accession Numbers

None

Natural Product Identification

Common Name

29-hydroxyhederagenin

Provided By

JEOL Database JEOL Logo

Description

Nipponogenin E is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 29-hydroxyhederagenin is found in Elattostachys apetala, Kalidium foliatum and Kalopanax septemlobus. It was first documented in 2011 (PMID: 21870831). Based on a literature review very few articles have been published on nipponogenin E (PMID: 23444041).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122313D          

 83 87  0  0  0  0            999 V2000
   -0.0127    2.1325    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    1.1200   -0.3693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8385    0.9151   -0.4074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6312    2.0326   -1.0947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1209    2.3234   -2.5242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3174    1.0756   -3.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    0.1930   -3.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    1.0344   -4.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    3.4120   -3.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7654    4.8263   -2.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2847    5.2565   -2.7030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8053    5.4226   -4.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    6.6129   -1.9734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9067    7.6235   -2.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    4.2019   -1.9625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6322    2.7501   -2.4595 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2423    1.7803   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    1.5245   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    0.5941   -1.4598 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0205   -0.0363   -0.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9628   -1.2044    0.4158 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0866   -2.3827   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912   -0.6196    0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3267   -1.5274    1.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7411   -1.9358    2.7721 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6842   -2.8052    3.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -2.5813    2.6827 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073   -4.0287    2.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -2.6709    4.1328 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6629   -3.3053    5.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -1.6432    1.8177 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9322   -2.1075    1.6928 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0364   -0.9621    1.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4680   -0.3077   -0.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0859   -1.3104   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    1.7135    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    2.5128    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    3.0074    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -0.0163   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    0.8018    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    1.7339   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    2.9362   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    0.2049   -4.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    3.1605   -3.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    3.4126   -4.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    5.5214   -3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    4.8875   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    4.4906   -4.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123    6.1596   -4.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    5.7650   -4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    6.9371   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    6.5341   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    8.4484   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    4.4704   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    4.2681   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    2.7447   -3.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    2.0057   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    1.1566   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -0.1691   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    0.7575    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -2.0681   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -3.1627   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.8814   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    0.3377    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -0.3993   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -2.4146    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754   -1.0010    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -1.0349    3.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -3.1601    4.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -4.6928    2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718   -4.1055    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -4.4504    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -1.6720    4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -3.2534    4.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050   -3.3964    5.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -0.7123    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -2.4261    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -2.9732    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -1.3299    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -0.2276    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -2.2418   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -0.9042   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614   -1.6203   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
  2  1  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16  5  1  0  0  0  0
 17  2  1  0  0  0  0
 16 15  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 13  1  1  0  0  0
 34 35  1  6  0  0  0
 17 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  6  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 20 34  1  0  0  0  0
 20 19  1  0  0  0  0
 34  2  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 21 31  1  0  0  0  0
 21 20  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 27  1  0  0  0  0
 27 31  1  0  0  0  0
 29 30  1  0  0  0  0
 21 23  1  0  0  0  0
  6  8  1  0  0  0  0
 21 22  1  6  0  0  0
  6  7  2  0  0  0  0
 25 26  1  0  0  0  0
 13 14  1  0  0  0  0
 26 69  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
 20 60  1  1  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 31 76  1  1  0  0  0
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 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 23 64  1  0  0  0  0
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 29 74  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 24 66  1  0  0  0  0
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  9 44  1  0  0  0  0
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 35 81  1  0  0  0  0
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 35 83  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 30 75  1  0  0  0  0
  8 43  1  0  0  0  0
 14 53  1  0  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -0.0127    2.1325    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    1.1200   -0.3693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8385    0.9151   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    2.0326   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    2.3234   -2.5242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3174    1.0756   -3.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    0.1930   -3.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    1.0344   -4.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    3.4120   -3.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    4.8263   -2.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    5.2565   -2.7030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8053    5.4226   -4.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    6.6129   -1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    7.6235   -2.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    4.2019   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    2.7501   -2.4595 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2423    1.7803   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    1.5245   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    0.5941   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -0.0363   -0.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9628   -1.2044    0.4158 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0866   -2.3827   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912   -0.6196    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267   -1.5274    1.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411   -1.9358    2.7721 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6842   -2.8052    3.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -2.5813    2.6827 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073   -4.0287    2.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -2.6709    4.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -3.3053    5.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -1.6432    1.8177 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9322   -2.1075    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   -0.9621    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -0.3077   -0.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0859   -1.3104   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    1.7135    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    2.5128    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    3.0074    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -0.0163   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    0.8018    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    1.7339   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    2.9362   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    0.2049   -4.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    3.1605   -3.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    3.4126   -4.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    5.5214   -3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    4.8875   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    4.4906   -4.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123    6.1596   -4.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    5.7650   -4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7499    8.4484   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    4.4704   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    4.2681   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    2.7447   -3.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    2.0057   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    1.1566   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -0.1691   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    0.7575    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -2.0681   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -3.1627   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.8814   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    0.3377    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -0.3993   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -2.4146    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754   -1.0010    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -1.0349    3.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -3.1601    4.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -4.6928    2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718   -4.1055    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -4.4504    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -1.6720    4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -3.2534    4.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050   -3.3964    5.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -0.7123    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -2.4261    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -2.9732    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -1.3299    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -0.2276    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -2.2418   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -0.9042   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614   -1.6203   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  6
 27 29  1  0
  2  1  1  1
 23 24  1  0
 24 25  1  0
 16  5  1  0
 17  2  1  0
 16 15  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 15  1  0
 11 13  1  1
 34 35  1  6
 17 16  1  0
  2  3  1  0
  3  4  1  0
  5  6  1  6
  4  5  1  0
 11 12  1  0
 20 34  1  0
 20 19  1  0
 34  2  1  0
 17 18  2  0
 18 19  1  0
 21 31  1  0
 21 20  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 25 27  1  0
 27 31  1  0
 29 30  1  0
 21 23  1  0
  6  8  1  0
 21 22  1  6
  6  7  2  0
 25 26  1  0
 13 14  1  0
 26 69  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
 20 60  1  1
 18 57  1  0
 19 58  1  0
 19 59  1  0
 31 76  1  1
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 23 64  1  0
 23 65  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  1
 16 56  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 15 54  1  0
 15 55  1  0
 13 51  1  0
 13 52  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 12 48  1  0
 12 49  1  0
 12 50  1  0
 30 75  1  0
  8 43  1  0
 14 53  1  0
M  END


  Mrv1652306192122313D          

 83 87  0  0  0  0            999 V2000
   -0.0127    2.1325    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    1.1200   -0.3693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8385    0.9151   -0.4074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6312    2.0326   -1.0947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1209    2.3234   -2.5242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3174    1.0756   -3.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    0.1930   -3.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    1.0344   -4.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    3.4120   -3.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7654    4.8263   -2.6673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2847    5.2565   -2.7030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8053    5.4226   -4.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    6.6129   -1.9734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9067    7.6235   -2.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    4.2019   -1.9625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6322    2.7501   -2.4595 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2423    1.7803   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    1.5245   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    0.5941   -1.4598 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0205   -0.0363   -0.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9628   -1.2044    0.4158 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0866   -2.3827   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912   -0.6196    0.6315 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3267   -1.5274    1.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7411   -1.9358    2.7721 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6842   -2.8052    3.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234   -2.5813    2.6827 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073   -4.0287    2.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -2.6709    4.1328 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6629   -3.3053    5.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -1.6432    1.8177 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9322   -2.1075    1.6928 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0364   -0.9621    1.2138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4680   -0.3077   -0.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0859   -1.3104   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    1.7135    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    2.5128    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    3.0074    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -0.0163   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    0.8018    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    1.7339   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    2.9362   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    0.2049   -4.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    3.1605   -3.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    3.4126   -4.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    5.5214   -3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    4.8875   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    4.4906   -4.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123    6.1596   -4.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    5.7650   -4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    6.9371   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    6.5341   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    8.4484   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    4.4704   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    4.2681   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    2.7447   -3.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    2.0057   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    1.1566   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -0.1691   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    0.7575    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -2.0681   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -3.1627   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.8814   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    0.3377    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -0.3993   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -2.4146    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754   -1.0010    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -1.0349    3.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -3.1601    4.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -4.6928    2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718   -4.1055    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -4.4504    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -1.6720    4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -3.2534    4.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050   -3.3964    5.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -0.7123    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -2.4261    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -2.9732    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -1.3299    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -0.2276    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -2.2418   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -0.9042   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614   -1.6203   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
  2  1  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16  5  1  0  0  0  0
 17  2  1  0  0  0  0
 16 15  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 11 13  1  1  0  0  0
 34 35  1  6  0  0  0
 17 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  6  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 20 34  1  0  0  0  0
 20 19  1  0  0  0  0
 34  2  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 21 31  1  0  0  0  0
 21 20  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 27  1  0  0  0  0
 27 31  1  0  0  0  0
 29 30  1  0  0  0  0
 21 23  1  0  0  0  0
  6  8  1  0  0  0  0
 21 22  1  6  0  0  0
  6  7  2  0  0  0  0
 25 26  1  0  0  0  0
 13 14  1  0  0  0  0
 26 69  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
 20 60  1  1  0  0  0
 18 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 31 76  1  1  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  1  0  0  0
 16 56  1  6  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 30 75  1  0  0  0  0
  8 43  1  0  0  0  0
 14 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028703

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-25(17-31)12-14-30(24(34)35)15-13-28(4)19(20(30)16-25)6-7-22-26(2)10-9-23(33)27(3,18-32)21(26)8-11-29(22,28)5/h6,20-23,31-33H,7-18H2,1-5H3,(H,34,35)/t20-,21+,22+,23-,25+,26-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
LQETVSULLNKTKF-LYABJINESA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.76961876914983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
4.0332911199999995

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.485961382992794

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.64487747017333

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3618562058084591

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
137.1739

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -0.0127    2.1325    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    1.1200   -0.3693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8385    0.9151   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    2.0326   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    2.3234   -2.5242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3174    1.0756   -3.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    0.1930   -3.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    1.0344   -4.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    3.4120   -3.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    4.8263   -2.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    5.2565   -2.7030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8053    5.4226   -4.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4326    4.2019   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    2.7501   -2.4595 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6842   -2.8052    3.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4073   -4.0287    2.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -2.6709    4.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629   -3.3053    5.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -1.6432    1.8177 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9322   -2.1075    1.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   -0.9621    1.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680   -0.3077   -0.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0859   -1.3104   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014    1.7135    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    2.5128    0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    3.0074    0.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -0.0163   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211    0.8018    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    1.7339   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    2.9362   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    0.2049   -4.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581    3.1605   -3.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    3.4126   -4.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786    5.5214   -3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    4.8875   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    4.4906   -4.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123    6.1596   -4.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    5.7650   -4.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    6.9371   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    6.5341   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    8.4484   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    4.4704   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    4.2681   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    2.7447   -3.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    2.0057   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    1.1566   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -0.1691   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    0.7575    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -2.0681   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -3.1627   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.8814   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    0.3377    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -0.3993   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -2.4146    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754   -1.0010    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -1.0349    3.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -3.1601    4.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -4.6928    2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718   -4.1055    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -4.4504    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -1.6720    4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -3.2534    4.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050   -3.3964    5.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -0.7123    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -2.4261    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -2.9732    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -1.3299    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -0.2276    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -2.2418   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -0.9042   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614   -1.6203   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  6
 27 29  1  0
  2  1  1  1
 23 24  1  0
 24 25  1  0
 16  5  1  0
 17  2  1  0
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  5  9  1  0
  9 10  1  0
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  4  5  1  0
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 21 23  1  0
  6  8  1  0
 21 22  1  6
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 25 26  1  0
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 20 60  1  1
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 14 53  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.013   2.132   0.785  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.295   1.120  -0.369  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.839   0.915  -0.407  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.631   2.033  -1.095  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.121   2.323  -2.524  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.317   1.076  -3.396  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.144   0.193  -3.223  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.538   1.034  -4.493  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.995   3.412  -3.195  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.765   4.826  -2.667  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.285   5.256  -2.703  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.805   5.423  -4.161  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.121   6.613  -1.973  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.907   7.624  -2.592  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.433   4.202  -1.962  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.632   2.750  -2.459  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.242   1.780  -1.655  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.490   1.525  -2.098  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.481   0.594  -1.460  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.021  -0.036  -0.124  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.963  -1.204   0.416  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.087  -2.383  -0.584  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.391  -0.620   0.632  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.327  -1.527   1.425  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.741  -1.936   2.772  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.684  -2.805   3.398  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.323  -2.581   2.683  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.407  -4.029   2.150  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.745  -2.671   4.133  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.663  -3.305   5.025  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.398  -1.643   1.818  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.932  -2.107   1.693  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.036  -0.962   1.214  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.468  -0.308  -0.129  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.086  -1.310  -1.264  0.00  0.00           C+0
HETATM   36  H   UNK     0      -0.201   1.714   1.775  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.014   2.513   0.773  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.665   3.007   0.729  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.105  -0.016  -0.907  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.221   0.802   0.616  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.688   1.734  -1.123  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.597   2.936  -0.477  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.806   0.205  -4.940  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.058   3.160  -3.075  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.825   3.413  -4.279  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.379   5.521  -3.255  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.143   4.888  -1.639  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.856   4.491  -4.730  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.412   6.160  -4.698  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.235   5.765  -4.191  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.074   6.937  -1.988  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.438   6.534  -0.927  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.750   8.448  -2.102  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.630   4.470  -2.046  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.670   4.268  -0.898  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.245   2.745  -3.487  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.845   2.006  -3.009  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.407   1.157  -1.293  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.711  -0.169  -2.207  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.166   0.758   0.621  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.001  -2.068  -1.625  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.341  -3.163  -0.422  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.057  -2.881  -0.528  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.320   0.338   1.165  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.861  -0.399  -0.335  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.609  -2.415   0.848  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.275  -1.001   1.594  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.682  -1.035   3.397  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.231  -3.160   4.195  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.910  -4.693   2.862  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.972  -4.106   1.221  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.412  -4.450   1.978  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.537  -1.672   4.532  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.819  -3.253   4.157  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.205  -3.396   5.881  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.352  -0.712   2.408  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.543  -2.426   2.664  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.828  -2.973   1.034  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.995  -1.330   1.143  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.031  -0.228   2.022  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.645  -2.242  -1.207  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.245  -0.904  -2.266  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.961  -1.620  -1.204  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1   17    3   34                                             
CONECT    3    2    4   39   40                                             
CONECT    4    3    5   41   42                                             
CONECT    5   16    9    6    4                                             
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6   43                                                       
CONECT    9    5   10   44   45                                             
CONECT   10    9   11   46   47                                             
CONECT   11   10   15   13   12                                             
CONECT   12   11   48   49   50                                             
CONECT   13   11   14   51   52                                             
CONECT   14   13   53                                                       
CONECT   15   16   11   54   55                                             
CONECT   16    5   15   17   56                                             
CONECT   17    2   16   18                                                  
CONECT   18   17   19   57                                                  
CONECT   19   20   18   58   59                                             
CONECT   20   34   19   21   60                                             
CONECT   21   31   20   23   22                                             
CONECT   22   21   61   62   63                                             
CONECT   23   24   21   64   65                                             
CONECT   24   23   25   66   67                                             
CONECT   25   24   27   26   68                                             
CONECT   26   25   69                                                       
CONECT   27   28   29   25   31                                             
CONECT   28   27   70   71   72                                             
CONECT   29   27   30   73   74                                             
CONECT   30   29   75                                                       
CONECT   31   21   32   27   76                                             
CONECT   32   31   33   77   78                                             
CONECT   33   32   34   79   80                                             
CONECT   34   35   20    2   33                                             
CONECT   35   34   81   82   83                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
   -0.0127    2.1325    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951    1.1200   -0.3693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8385    0.9151   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    2.0326   -1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    2.3234   -2.5242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3174    1.0756   -3.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    0.1930   -3.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    1.0344   -4.4933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    3.4120   -3.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    4.8263   -2.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    5.2565   -2.7030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8053    5.4226   -4.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    6.6129   -1.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067    7.6235   -2.5922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    4.2019   -1.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    2.7501   -2.4595 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2423    1.7803   -1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    1.5245   -2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    0.5941   -1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -0.0363   -0.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9628   -1.2044    0.4158 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0866   -2.3827   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912   -0.6196    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7411   -1.9358    2.7721 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6842   -2.8052    3.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0742    6.9371   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    6.5341   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    8.4484   -2.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    4.4704   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    4.2681   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    2.7447   -3.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    2.0057   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4068    1.1566   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -0.1691   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    0.7575    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -2.0681   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411   -3.1627   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -2.8814   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    0.3377    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -0.3993   -0.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -2.4146    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754   -1.0010    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -1.0349    3.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -3.1601    4.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -4.6928    2.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718   -4.1055    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119   -4.4504    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -1.6720    4.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -3.2534    4.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3520   -0.7123    2.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -2.4261    2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284   -2.9732    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -1.3299    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -0.2276    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -2.2418   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -0.9042   -2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9614   -1.6203   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  6
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  2  1  1  1
 23 24  1  0
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 14 53  1  0
M  END

View in JSmol

Synonyms

Value	Source
29-Hydroxyhederagenin	ChEBI

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

(2R,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(2R,4aR,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]1([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])O[H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H48O5/c1-25(17-31)12-14-30(24(34)35)15-13-28(4)19(20(30)16-25)6-7-22-26(2)10-9-23(33)27(3,18-32)21(26)8-11-29(22,28)5/h6,20-23,31-33H,7-18H2,1-5H3,(H,34,35)/t20-,21+,22+,23-,25+,26-,27-,28+,29+,30-/m0/s1

InChI Key

LQETVSULLNKTKF-LYABJINESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Elattostachys apetala	JEOL database	Lavaud, C., et al, Phytochemistry 57, 469 (2001)
Kalidium foliatum	LOTUS Database	35616633
Kalopanax septemlobus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.93	ALOGPS
logP	4.03	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	137.17 m³·mol⁻¹	ChemAxon
Polarizability	56.77 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8990176

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69368

Good Scents ID

Not Available

References

General References

Quang TH, Ngan NT, Van Minh C, Van Kiem P, Nhiem NX, Tai BH, Thao NP, Chae D, Mathema VB, Koh YS, Lee JH, Yang SY, Kim YH: Inhibitory effects of oleanane-type triterpenes and saponins from the stem bark of Kalopanax pictus on LPS-stimulated pro-inflammatory cytokine production in bone marrow-derived dendritic cells. Arch Pharm Res. 2013 Mar;36(3):327-34. doi: 10.1007/s12272-013-0031-8. Epub 2013 Feb 27. [PubMed:23444041 ]
Quang TH, Ngan NT, Minh CV, Kiem PV, Nhiem NX, Tai BH, Thao NP, Tung NH, Song SB, Kim YH: Anti-inflammatory triterpenoid saponins from the stem bark of Kalopanax pictus. J Nat Prod. 2011 Sep 23;74(9):1908-15. doi: 10.1021/np200382s. Epub 2011 Aug 26. [PubMed:21870831 ]
Lavaud, C., et al. (2001). Lavaud, C., et al, Phytochemistry 57, 469 (2001). Phytochem..

Showing NP-Card for 29-hydroxyhederagenin (NP0028703)

MOL for NP0028703 (29-hydroxyhederagenin)

3D MOL for NP0028703 (29-hydroxyhederagenin)

3D SDF for NP0028703 (29-hydroxyhederagenin)

3D-SDF for NP0028703 (29-hydroxyhederagenin)

PDB for NP0028703 (29-hydroxyhederagenin)

3D PDB for NP0028703 (29-hydroxyhederagenin)

SMILES for NP0028703 (29-hydroxyhederagenin)

INCHI for NP0028703 (29-hydroxyhederagenin)

Structure for NP0028703 (29-hydroxyhederagenin)

3D Structure for NP0028703 (29-hydroxyhederagenin)