NP-MRD: Showing NP-Card for Laetiposide G (NP0003485)

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Record Information

Version

1.0

Created at

2020-12-09 00:43:19 UTC

Updated at

2021-07-15 16:46:32 UTC

NP-MRD ID

NP0003485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Laetiposide G

Provided By

NPAtlas

Description

Laetiposide G is found in Laetiporus versisporus. It was first documented in 2000 (PMID: 11045442). Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R)-2-[(2S,5S,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

106110  0  0  0  0            999 V2000
    3.8564    5.6918   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    4.7127   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738    3.2793   -0.7748 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0903    2.7002   -0.9839 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2680    1.2517   -1.4142 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9450    0.5113   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.9655    0.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -0.7165   -0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -1.4286    0.5342 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4865   -1.6377    0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1506   -2.6701    0.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6010   -2.3142    2.1527 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2692   -3.3556    2.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438   -3.9834    0.6821 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2531   -4.5722    1.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669   -3.8218    0.0296 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2930   -4.9628    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -2.6862    0.7483 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2027   -2.9589    2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.6540   -1.9677 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2207   -0.7494   -2.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0165   -1.5446   -1.8714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3747   -2.5094   -2.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -0.4557   -1.7968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3827   -0.0697   -3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -0.7074   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    0.3672   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    1.7199   -1.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0090    1.8858   -1.1275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1859    0.6397   -1.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0311    0.2075    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    0.1301   -0.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0783    1.4105   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1318   -0.6402   -1.3880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4891   -1.0526   -0.9538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6507   -1.5162    0.4309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9109   -1.0578    0.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459   -1.1107    1.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1107   -0.0221    2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -2.3177    2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -0.7673    0.8583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6197   -2.0655    0.5283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4750   -2.0107   -0.3950 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5864    5.0014    0.8983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5642    6.4895    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    4.3367    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    6.7180   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107    5.5013   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    3.2773   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.7343   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    2.7685    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    3.2831   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867    1.3223   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240   -0.8041    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1199   -2.8049    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -1.9492    2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3036   -1.4506    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9004   -3.6365    3.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -4.7413    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -5.5551    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464   -3.5489   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -5.6499   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -2.5907    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -3.9308    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    1.2737   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -1.2508   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261   -0.8108   -3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -2.0330   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -2.9871   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -0.7488   -3.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.2381   -3.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    0.9668   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    1.9996   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    2.3980   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591    2.5056   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    2.4863   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -0.1458    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.0639    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -0.6170    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    1.9495    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987    1.2951   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386    2.1132   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.0710   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -1.5082   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879   -0.1924   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8308   -1.8415   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7802   -2.6406    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1859   -0.2569    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281    0.5359    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9249    0.5969    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5588   -0.4551    3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841   -3.2614    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -2.1367    3.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141   -2.3483    3.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947   -0.2564    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -2.7732    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -2.5365    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -2.3897    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -2.7335   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    4.6605    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    6.8819    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    6.6751    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    7.0001    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073    5.0740    2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    3.5879    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.8342    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 18  9  1  0  0  0  0
 30 20  1  0  0  0  0
 41 32  1  0  0  0  0
 30 24  1  0  0  0  0
 43 26  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  6  0  0  0
  9 54  1  1  0  0  0
 11 55  1  6  0  0  0
 12 56  1  0  0  0  0
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 13 58  1  0  0  0  0
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 17 62  1  0  0  0  0
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 45101  1  0  0  0  0
 45102  1  0  0  0  0
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 46105  1  0  0  0  0
 46106  1  0  0  0  0
M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
    3.8564    5.6918   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    4.7127   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738    3.2793   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    2.7002   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    1.2517   -1.4142 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9450    0.5113   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.9655    0.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -0.7165   -0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -1.4286    0.5342 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4865   -1.6377    0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1506   -2.6701    0.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6010   -2.3142    2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692   -3.3556    2.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438   -3.9834    0.6821 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2531   -4.5722    1.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669   -3.8218    0.0296 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2930   -4.9628    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -2.6862    0.7483 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2027   -2.9589    2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.6540   -1.9677 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2207   -0.7494   -2.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -1.5446   -1.8714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3747   -2.5094   -2.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -0.4557   -1.7968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3827   -0.0697   -3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -0.7074   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    0.3672   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    1.7199   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    1.8858   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    0.6397   -1.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0311    0.2075    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    0.1301   -0.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0783    1.4105   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1318   -0.6402   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891   -1.0526   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117093D          

106110  0  0  0  0            999 V2000
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   -4.3913   -2.7732    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -2.5365    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -2.3897    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -2.7335   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    4.6605    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    6.8819    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    6.6751    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    7.0001    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073    5.0740    2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    3.5879    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.8342    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 34 35  1  0  0  0  0
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  2 44  1  0  0  0  0
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 44 46  1  0  0  0  0
 18  9  1  0  0  0  0
 30 20  1  0  0  0  0
 41 32  1  0  0  0  0
 30 24  1  0  0  0  0
 43 26  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  6  0  0  0
  9 54  1  1  0  0  0
 11 55  1  6  0  0  0
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 13 58  1  0  0  0  0
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 45101  1  0  0  0  0
 45102  1  0  0  0  0
 45103  1  0  0  0  0
 46104  1  0  0  0  0
 46105  1  0  0  0  0
 46106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]([H])(O[H])[C@]3(C4=C(C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C4([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O9/c1-19(2)20(3)9-10-21(32(44)46-33-31(43)30(42)29(41)25(18-38)45-33)24-17-28(40)37(8)23-11-12-26-34(4,5)27(39)14-15-35(26,6)22(23)13-16-36(24,37)7/h19,21,24-31,33,38-43H,3,9-18H2,1-2,4-8H3/t21-,24-,25+,26-,27+,28+,29-,30-,31-,33+,35-,36-,37-/m1/s1

> <INCHI_KEY>
WZXIJXGYBNLZLW-SOBNPRNHSA-N

> <FORMULA>
C37H60O9

> <MOLECULAR_WEIGHT>
648.878

> <EXACT_MASS>
648.423733512

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
72.99722826102531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R)-2-[(2S,5S,7S,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.4884715443333327

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194598779980328

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.196153098106189

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2839591004741048

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
173.65880000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R)-2-[(2S,5S,7S,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
    3.8564    5.6918   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    4.7127   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738    3.2793   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    2.7002   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    1.2517   -1.4142 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9450    0.5113   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.9655    0.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -0.7165   -0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -1.4286    0.5342 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4865   -1.6377    0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1506   -2.6701    0.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6010   -2.3142    2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692   -3.3556    2.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438   -3.9834    0.6821 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2531   -4.5722    1.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669   -3.8218    0.0296 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2930   -4.9628    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -2.6862    0.7483 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2027   -2.9589    2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.6540   -1.9677 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2207   -0.7494   -2.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -1.5446   -1.8714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3747   -2.5094   -2.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -0.4557   -1.7968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3827   -0.0697   -3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -0.7074   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    0.3672   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    1.7199   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    1.8858   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    0.6397   -1.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0311    0.2075    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    0.1301   -0.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0783    1.4105   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1318   -0.6402   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891   -1.0526   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507   -1.5162    0.4309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9109   -1.0578    0.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459   -1.1107    1.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1107   -0.0221    2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -2.3177    2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -0.7673    0.8583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6197   -2.0655    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.0107   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    5.0014    0.8983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5642    6.4895    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    4.3367    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    6.7180   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107    5.5013   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    3.2773   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.7343   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    2.7685    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    3.2831   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9867    1.3223   -2.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240   -0.8041    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1199   -2.8049    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392   -1.9492    2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3036   -1.4506    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9004   -3.6365    3.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -4.7413    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -5.5551    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464   -3.5489   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -5.6499   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -2.5907    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -3.9308    2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    1.2737   -2.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -1.2508   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261   -0.8108   -3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872   -2.0330   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -2.9871   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -0.7488   -3.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.2381   -3.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    0.9668   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    1.9996   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    2.3980   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591    2.5056   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    2.4863   -0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -0.1458    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.0639    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -0.6170    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927    1.9495    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987    1.2951   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386    2.1132   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.0710   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -1.5082   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879   -0.1924   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8308   -1.8415   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7802   -2.6406    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1859   -0.2569    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281    0.5359    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9249    0.5969    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5588   -0.4551    3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841   -3.2614    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -2.1367    3.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141   -2.3483    3.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947   -0.2564    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -2.7732    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -2.5365    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -2.3897    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -2.7335   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    4.6605    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    6.8819    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    6.6751    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    7.0001    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073    5.0740    2.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    3.5879    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.8342    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
  5 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 27 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  1
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
  2 44  1  0
 44 45  1  0
 44 46  1  0
 18  9  1  0
 30 20  1  0
 41 32  1  0
 30 24  1  0
 43 26  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  6
  9 54  1  1
 11 55  1  6
 12 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  6
 15 60  1  0
 16 61  1  6
 17 62  1  0
 18 63  1  6
 19 64  1  0
 20 65  1  6
 21 66  1  0
 21 67  1  0
 22 68  1  1
 23 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 28 73  1  0
 28 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  6
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  1
 42 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
 44100  1  6
 45101  1  0
 45102  1  0
 45103  1  0
 46104  1  0
 46105  1  0
 46106  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       3.856   5.692  -1.062  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.333   4.713  -0.350  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.474   3.279  -0.775  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.090   2.700  -0.984  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.268   1.252  -1.414  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.945   0.511  -0.338  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.018   0.966   0.845  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.546  -0.717  -0.511  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.199  -1.429   0.534  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.487  -1.638   0.140  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.151  -2.670   0.732  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.601  -2.314   2.153  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.269  -3.356   2.748  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.444  -3.983   0.682  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.253  -4.572   1.906  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.067  -3.822   0.030  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.293  -4.963   0.210  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.391  -2.686   0.748  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.203  -2.959   2.103  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.035   0.654  -1.968  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.221  -0.749  -2.410  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.017  -1.545  -1.871  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.375  -2.509  -2.807  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.994  -0.456  -1.797  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.383  -0.070  -3.201  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.180  -0.707  -0.982  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.983   0.367  -0.818  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.485   1.720  -1.116  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.009   1.886  -1.127  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.186   0.640  -1.105  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.031   0.208   0.306  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.353   0.130  -0.340  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.078   1.411  -0.107  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.132  -0.640  -1.388  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.489  -1.053  -0.954  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.651  -1.516   0.431  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.911  -1.058   0.894  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.646  -1.111   1.433  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.111  -0.022   2.378  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.393  -2.318   2.356  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.287  -0.767   0.858  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.620  -2.066   0.528  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.475  -2.011  -0.395  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.586   5.001   0.898  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.564   6.489   1.161  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.219   4.337   2.100  0.00  0.00           C+0
HETATM   47  H   UNK     0       3.764   6.718  -0.772  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.411   5.501  -1.984  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.023   3.277  -1.747  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.077   2.734  -0.047  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.611   2.769   0.017  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.607   3.283  -1.770  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.987   1.322  -2.290  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.124  -0.804   1.470  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.120  -2.805   0.164  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.739  -1.949   2.759  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.304  -1.451   2.091  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.900  -3.636   3.624  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.974  -4.741   0.037  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.142  -5.555   1.782  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.146  -3.549  -1.028  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.632  -5.650  -0.421  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.373  -2.591   0.315  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.027  -3.931   2.208  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.753   1.274  -2.866  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.145  -1.251  -2.161  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.126  -0.811  -3.543  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.287  -2.033  -0.940  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.422  -2.987  -3.157  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.903  -0.749  -3.963  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.474  -0.238  -3.326  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.171   0.967  -3.461  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.874   2.000  -2.128  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.933   2.398  -0.330  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.659   2.506  -1.986  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.711   2.486  -0.216  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.972  -0.146   0.692  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.264   1.064   1.007  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.727  -0.617   0.451  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.793   1.950   0.813  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.199   1.295  -0.205  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.839   2.113  -0.961  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.226   0.071  -2.261  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.591  -1.508  -1.777  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.188  -0.192  -1.182  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.831  -1.841  -1.693  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.780  -2.641   0.409  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.186  -0.257   0.349  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.228   0.536   2.703  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.925   0.597   1.962  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.559  -0.455   3.322  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.384  -3.261   1.815  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.556  -2.137   3.034  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.314  -2.348   3.011  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.695  -0.256   1.645  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.391  -2.773   0.105  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.298  -2.537   1.480  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.527  -2.390   0.092  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.601  -2.733  -1.258  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.550   4.660   0.774  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.590   6.882   1.252  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.992   6.675   2.115  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.069   7.000   0.326  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.707   5.074   2.763  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.972   3.588   1.821  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.423   3.834   2.711  0.00  0.00           H+0
CONECT    1    2   47   48                                                  
CONECT    2    1    3   44                                                  
CONECT    3    2    4   49   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6   20   53                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   18   54                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   14   55                                             
CONECT   12   11   13   56   57                                             
CONECT   13   12   58                                                       
CONECT   14   11   15   16   59                                             
CONECT   15   14   60                                                       
CONECT   16   14   17   18   61                                             
CONECT   17   16   62                                                       
CONECT   18   16   19    9   63                                             
CONECT   19   18   64                                                       
CONECT   20    5   21   30   65                                             
CONECT   21   20   22   66   67                                             
CONECT   22   21   23   24   68                                             
CONECT   23   22   69                                                       
CONECT   24   22   25   26   30                                             
CONECT   25   24   70   71   72                                             
CONECT   26   24   27   43                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   73   74                                             
CONECT   29   28   30   75   76                                             
CONECT   30   29   31   20   24                                             
CONECT   31   30   77   78   79                                             
CONECT   32   27   33   34   41                                             
CONECT   33   32   80   81   82                                             
CONECT   34   32   35   83   84                                             
CONECT   35   34   36   85   86                                             
CONECT   36   35   37   38   87                                             
CONECT   37   36   88                                                       
CONECT   38   36   39   40   41                                             
CONECT   39   38   89   90   91                                             
CONECT   40   38   92   93   94                                             
CONECT   41   38   42   32   95                                             
CONECT   42   41   43   96   97                                             
CONECT   43   42   26   98   99                                             
CONECT   44    2   45   46  100                                             
CONECT   45   44  101  102  103                                             
CONECT   46   44  104  105  106                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    9                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   45                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  220    0
END

RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
    3.8564    5.6918   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    4.7127   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738    3.2793   -0.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    2.7002   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    1.2517   -1.4142 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9450    0.5113   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.9655    0.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -0.7165   -0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985   -1.4286    0.5342 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4865   -1.6377    0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1506   -2.6701    0.7317 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6010   -2.3142    2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2692   -3.3556    2.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438   -3.9834    0.6821 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2531   -4.5722    1.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669   -3.8218    0.0296 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2930   -4.9628    0.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -2.6862    0.7483 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2027   -2.9589    2.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    0.6540   -1.9677 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2207   -0.7494   -2.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165   -1.5446   -1.8714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3747   -2.5094   -2.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -0.4557   -1.7968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3827   -0.0697   -3.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1802   -0.7074   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    0.3672   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    1.7199   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    1.8858   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859    0.6397   -1.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0311    0.2075    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    0.1301   -0.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0783    1.4105   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1318   -0.6402   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4891   -1.0526   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6507   -1.5162    0.4309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9109   -1.0578    0.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459   -1.1107    1.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1107   -0.0221    2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -2.3177    2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -0.7673    0.8583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6197   -2.0655    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.0107   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    5.0014    0.8983 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5642    6.4895    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    4.3367    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    6.7180   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107    5.5013   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    3.2773   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.7343   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1240   -0.8041    1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1199   -2.8049    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3036   -1.4506    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9004   -3.6365    3.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745   -4.7413    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -5.5551    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464   -3.5489   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -5.6499   -0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1452   -1.2508   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261   -0.8108   -3.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6591    2.5056   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7269   -0.6170    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1987    1.2951   -0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386    2.1132   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.0710   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -1.5082   -1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879   -0.1924   -1.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8308   -1.8415   -1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7802   -2.6406    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1859   -0.2569    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281    0.5359    2.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9249    0.5969    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5588   -0.4551    3.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841   -3.2614    1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -2.1367    3.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141   -2.3483    3.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947   -0.2564    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -2.7732    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -2.5365    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265   -2.3897    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -2.7335   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    4.6605    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    6.8819    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    6.6751    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    7.0001    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9722    3.5879    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.8342    2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R)-2-[(2S,5S,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid	Generator

Chemical Formula

C₃₇H₆₀O₉

Average Mass

648.8780 Da

Monoisotopic Mass

648.42373 Da

IUPAC Name

(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2R)-2-[(2S,5S,7S,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@H]([C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H60O9/c1-19(2)20(3)9-10-21(32(44)46-33-31(43)30(42)29(41)25(18-38)45-33)24-17-28(40)37(8)23-11-12-26-34(4,5)27(39)14-15-35(26,6)22(23)13-16-36(24,37)7/h19,21,24-31,33,38-43H,3,9-18H2,1-2,4-8H3/t21-,24-,25?,26?,27+,28+,29?,30?,31?,33?,35-,36-,37-/m1/s1

InChI Key

WZXIJXGYBNLZLW-SOBNPRNHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Laetiporus versisporus	NPAtlas	11045442

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	3.64	ALOGPS
logP	3.49	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	173.66 m³·mol⁻¹	ChemAxon
Polarizability	73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017009

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443759

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587830

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yoshikawa K, Matsumoto K, Mine C, Bando S, Arihara S: Five lanostane triterpenoids and three saponins from the fruit body of Laetiporus versisporus. Chem Pharm Bull (Tokyo). 2000 Oct;48(10):1418-21. doi: 10.1248/cpb.48.1418. [PubMed:11045442 ]

Showing NP-Card for Laetiposide G (NP0003485)

MOL for NP0003485 (Laetiposide G)

3D MOL for NP0003485 (Laetiposide G)

3D SDF for NP0003485 (Laetiposide G)

3D-SDF for NP0003485 (Laetiposide G)

PDB for NP0003485 (Laetiposide G)

3D PDB for NP0003485 (Laetiposide G)

SMILES for NP0003485 (Laetiposide G)

INCHI for NP0003485 (Laetiposide G)

Structure for NP0003485 (Laetiposide G)

3D Structure for NP0003485 (Laetiposide G)