NP-MRD: Showing NP-Card for (+)-(3S,7S,8S,13R,14S,17R,18R,19S,20S,21S)-25-norfern-5-(10),9(11)-diene-+ (NP0036789)

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Record Information

Version

1.0

Created at

2021-06-20 19:52:14 UTC

Updated at

2021-06-30 00:08:38 UTC

NP-MRD ID

NP0036789

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-(3S,7S,8S,13R,14S,17R,18R,19S,20S,21S)-25-norfern-5-(10),9(11)-diene-+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2063150 belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-position of the steroid backbone. (+)-(3S,7S,8S,13R,14S,17R,18R,19S,20S,21S)-25-norfern-5-(10),9(11)-diene-+ is found in Bambusa emeiensis and Sinocalamus aff inis. It was first documented in 2012 (Xiong, L., et al.). Based on a literature review very few articles have been published on CHEMBL2063150.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121523D          

 80 84  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
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   -3.8835    0.7474   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    3.3945   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    3.1874   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    4.4669   -5.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587    2.8977   -4.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    4.6505   -3.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    5.5089   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    5.9835   -3.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    4.2887   -3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    6.0355   -4.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    5.6206   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    5.6817   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    3.2560   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    3.8828    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 10  1  0
  9 10  1  0
 24 25  1  0
 25 26  1  0
 26 17  1  0
 18 17  1  0
 28 24  1  0
 10  4  1  0
  4  5  1  0
  5  7  1  0
  7  9  1  0
 23 34  1  0
 31 32  1  0
 23 24  2  0
 28 29  1  6
 26 27  1  0
 18 19  2  0
 17 58  1  1
 17 15  1  0
 21 22  1  1
 21 20  1  0
 10 11  1  1
 20 19  1  0
  4  2  1  0
 21 15  1  0
  7  8  1  0
 33 31  1  0
  9 47  1  6
 33 34  1  0
 15 16  1  6
 31 28  1  0
 28 30  1  0
 23 18  1  0
 11 12  1  0
 21  9  1  0
  2  1  1  0
 15 14  1  0
  2  3  1  0
 14 13  1  0
  5  6  1  0
 33 77  1  0
 33 78  1  0
 31 75  1  6
 34 79  1  0
 34 80  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  6
 20 60  1  0
 20 61  1  0
 19 59  1  0
 14 53  1  0
 14 54  1  0
 13 51  1  0
 13 52  1  0
  4 42  1  6
  5 43  1  6
  7 45  1  1
 32 76  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 27 68  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 11 48  1  0
 11 49  1  0
  2 38  1  1
  8 46  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 12 50  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  6 44  1  0
M  END


  Mrv1652306202121523D          

 80 84  0  0  0  0            999 V2000
   -5.1390   -4.8910    2.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -4.8662    3.4260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3105   -6.3197    3.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -3.9976    2.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3280   -3.9789    3.4218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4226   -4.0972    4.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -2.6272    3.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6646   -2.8392    2.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638   -2.0577    1.9797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0102   -2.4759    2.4124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6376   -1.7882    3.6590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8360   -1.8753    4.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -2.2067    1.2069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8152   -0.7707    0.6463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3666   -0.3683    0.2268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9985   -1.2473   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    1.1532   -0.1979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8074    1.5840   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203    0.8826    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.3596    0.9664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3750   -0.5981    1.4658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6005    0.4289    2.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    2.7625   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286    2.9632   -2.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    1.9755   -2.6534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1910    1.5469   -1.3868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0395    2.6385   -0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    4.1426   -3.3098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0502    3.6450   -4.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968    5.1247   -3.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    4.8748   -3.0071 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3111    6.1643   -3.6175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    5.0636   -1.5109 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5238    3.7123   -0.8134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6598   -3.9353    2.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0112   -5.1291    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078   -5.6432    3.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -4.4812    4.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0684   -6.9345    4.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -6.7648    2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3988   -6.3918    4.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -4.4705    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -4.8255    3.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -3.3222    5.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -1.9704    3.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -3.2966    3.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088   -2.6736    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -0.7379    3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6004   -2.2503    3.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776   -1.3302    5.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379   -2.9273    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9888   -2.3603    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -0.0552    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   -0.7034   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.9700   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -2.3138   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -1.1509   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6271    1.7431    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    1.1731   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571   -0.2691    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -1.2115    0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    0.0789    3.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    0.6688    2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    1.3907    2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    2.4170   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    1.1036   -3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    0.7474   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    3.3945   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    3.1874   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    4.4669   -5.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587    2.8977   -4.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    4.6505   -3.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    5.5089   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    5.9835   -3.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    4.2887   -3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    6.0355   -4.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    5.6206   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    5.6817   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    3.2560   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    3.8828    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 10  1  0  0  0  0
  9 10  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 17  1  0  0  0  0
 18 17  1  0  0  0  0
 28 24  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
 23 34  1  0  0  0  0
 31 32  1  0  0  0  0
 23 24  2  0  0  0  0
 28 29  1  6  0  0  0
 26 27  1  0  0  0  0
 18 19  2  0  0  0  0
 17 58  1  1  0  0  0
 17 15  1  0  0  0  0
 21 22  1  1  0  0  0
 21 20  1  0  0  0  0
 10 11  1  1  0  0  0
 20 19  1  0  0  0  0
  4  2  1  0  0  0  0
 21 15  1  0  0  0  0
  7  8  1  0  0  0  0
 33 31  1  0  0  0  0
  9 47  1  6  0  0  0
 33 34  1  0  0  0  0
 15 16  1  6  0  0  0
 31 28  1  0  0  0  0
 28 30  1  0  0  0  0
 23 18  1  0  0  0  0
 11 12  1  0  0  0  0
 21  9  1  0  0  0  0
  2  1  1  0  0  0  0
 15 14  1  0  0  0  0
  2  3  1  0  0  0  0
 14 13  1  0  0  0  0
  5  6  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 31 75  1  6  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  6  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 19 59  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
  4 42  1  6  0  0  0
  5 43  1  6  0  0  0
  7 45  1  1  0  0  0
 32 76  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 27 68  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
  2 38  1  1  0  0  0
  8 46  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 12 50  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  6 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]12C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C(C([H])([H])[C@]4([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O5/c1-15(2)21-23(33)24(34)25-28(6)10-9-17-16-7-8-20(32)26(3,4)18(16)13-19(31)22(17)27(28,5)11-12-29(21,25)14-30/h9,15,19-25,30-34H,7-8,10-14H2,1-6H3/t19-,20-,21+,22-,23-,24+,25+,27-,28+,29+/m0/s1

> <INCHI_KEY>
HOBVESLWRRPRSW-NBTAMOQGSA-N

> <FORMULA>
C29H46O5

> <MOLECULAR_WEIGHT>
474.682

> <EXACT_MASS>
474.334524581

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.273725030500316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,6S,7S,8S,9R,10R,17S,21S)-5-(hydroxymethyl)-2,10,18,18-tetramethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,14(19)-diene-7,8,17,21-tetrol

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
1.7455777569999988

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.779243719484558

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.603682569698702

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3614810671997032

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
134.3333

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,6S,7S,8S,9R,10R,17S,21S)-5-(hydroxymethyl)-6-isopropyl-2,10,18,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,14(19)-diene-7,8,17,21-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
   -5.1390   -4.8910    2.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -4.8662    3.4260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3105   -6.3197    3.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -3.9976    2.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3280   -3.9789    3.4218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4226   -4.0972    4.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -2.6272    3.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6646   -2.8392    2.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638   -2.0577    1.9797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0102   -2.4759    2.4124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6376   -1.7882    3.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -1.8753    4.8278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -2.2067    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8152   -0.7707    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -0.3683    0.2268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9985   -1.2473   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695    1.1532   -0.1979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8074    1.5840   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203    0.8826    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.3596    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7379   -2.9273    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9888   -2.3603    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -0.0552    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4939   -0.7034   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.9700   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424   -2.3138   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -1.1509   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6508    0.6688    2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    1.3907    2.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1686    2.4170   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    1.1036   -3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835    0.7474   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    3.3945   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    3.1874   -5.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    4.4669   -5.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587    2.8977   -4.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    4.6505   -3.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    5.5089   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    5.9835   -3.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811    4.2887   -3.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    6.0355   -4.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    5.6206   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    5.6817   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    3.2560   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    3.8828    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
 24 25  1  0
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 12 50  1  0
  1 35  1  0
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  3 40  1  0
  3 41  1  0
  6 44  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.139  -4.891   2.693  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.795  -4.866   3.426  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.311  -6.320   3.568  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.724  -3.998   2.710  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.328  -3.979   3.422  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.423  -4.097   4.839  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.656  -2.627   3.067  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.665  -2.839   2.576  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.564  -2.058   1.980  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.010  -2.476   2.412  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.638  -1.788   3.659  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.836  -1.875   4.828  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.941  -2.207   1.207  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.815  -0.771   0.646  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.367  -0.368   0.227  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.999  -1.247  -1.018  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.269   1.153  -0.198  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.807   1.584  -0.404  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.220   0.883   0.120  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.078  -0.360   0.966  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.375  -0.598   1.466  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.601   0.429   2.617  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.572   2.763  -1.241  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.329   2.963  -2.344  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.439   1.976  -2.653  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.191   1.547  -1.387  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.040   2.639  -0.977  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.110   4.143  -3.310  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.050   3.645  -4.773  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.297   5.125  -3.179  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.241   4.875  -3.007  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.311   6.164  -3.618  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.459   5.064  -1.511  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.524   3.712  -0.813  0.00  0.00           C+0
HETATM   35  H   UNK     0      -5.660  -3.935   2.777  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.011  -5.129   1.632  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.808  -5.643   3.127  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.972  -4.481   4.437  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.068  -6.934   4.066  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.108  -6.765   2.587  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.399  -6.392   4.167  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.553  -4.471   1.730  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.726  -4.825   3.074  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.950  -3.322   5.132  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.567  -1.970   3.936  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.147  -3.297   3.289  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.309  -2.674   1.104  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.865  -0.738   3.486  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.600  -2.250   3.900  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.278  -1.330   5.507  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.738  -2.927   0.406  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.989  -2.360   1.482  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.208  -0.055   1.377  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.494  -0.703  -0.212  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.042  -0.970  -1.468  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.942  -2.314  -0.791  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.752  -1.151  -1.807  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.627   1.743   0.658  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.249   1.173  -0.078  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.757  -0.269   1.823  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.435  -1.212   0.376  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.182   0.079   3.564  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.651   0.669   2.776  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.113   1.391   2.421  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.169   2.417  -3.340  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.005   1.104  -3.158  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.884   0.747  -1.656  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.453   3.394  -0.792  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.992   3.187  -5.094  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.850   4.467  -5.469  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.259   2.898  -4.903  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.250   4.651  -3.437  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.393   5.509  -2.158  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.186   5.984  -3.850  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.081   4.289  -3.403  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.363   6.035  -4.579  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.387   5.621  -1.331  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.338   5.682  -1.080  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.498   3.256  -1.028  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.476   3.883   0.269  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3   38                                             
CONECT    3    2   39   40   41                                             
CONECT    4   10    5    2   42                                             
CONECT    5    4    7    6   43                                             
CONECT    6    5   44                                                       
CONECT    7    5    9    8   45                                             
CONECT    8    7   46                                                       
CONECT    9   10    7   47   21                                             
CONECT   10   13    9    4   11                                             
CONECT   11   10   12   48   49                                             
CONECT   12   11   50                                                       
CONECT   13   10   14   51   52                                             
CONECT   14   15   13   53   54                                             
CONECT   15   17   21   16   14                                             
CONECT   16   15   55   56   57                                             
CONECT   17   26   18   58   15                                             
CONECT   18   17   19   23                                                  
CONECT   19   18   20   59                                                  
CONECT   20   21   19   60   61                                             
CONECT   21   22   20   15    9                                             
CONECT   22   21   62   63   64                                             
CONECT   23   34   24   18                                                  
CONECT   24   25   28   23                                                  
CONECT   25   24   26   65   66                                             
CONECT   26   25   17   27   67                                             
CONECT   27   26   68                                                       
CONECT   28   24   29   31   30                                             
CONECT   29   28   69   70   71                                             
CONECT   30   28   72   73   74                                             
CONECT   31   32   33   28   75                                             
CONECT   32   31   76                                                       
CONECT   33   31   34   77   78                                             
CONECT   34   23   33   79   80                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
   -5.1390   -4.8910    2.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945   -4.8662    3.4260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3105   -6.3197    3.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240   -3.9976    2.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3280   -3.9789    3.4218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4226   -4.0972    4.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆O₅

Average Mass

474.6820 Da

Monoisotopic Mass

474.33452 Da

IUPAC Name

(1S,2S,5R,6S,7S,8S,9R,10R,17S,21S)-5-(hydroxymethyl)-2,10,18,18-tetramethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,14(19)-diene-7,8,17,21-tetrol

Traditional Name

(1S,2S,5R,6S,7S,8S,9R,10R,17S,21S)-5-(hydroxymethyl)-6-isopropyl-2,10,18,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,14(19)-diene-7,8,17,21-tetrol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]12C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C(C([H])([H])[C@]4([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C29H46O5/c1-15(2)21-23(33)24(34)25-28(6)10-9-17-16-7-8-20(32)26(3,4)18(16)13-19(31)22(17)27(28,5)11-12-29(21,25)14-30/h9,15,19-25,30-34H,7-8,10-14H2,1-6H3/t19-,20-,21+,22-,23-,24+,25+,27-,28+,29+/m0/s1

InChI Key

HOBVESLWRRPRSW-NBTAMOQGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Bambusa emeiensis	LOTUS Database	35616633
Sinocalamus affinis	JEOL database	Xiong, L., et al, J. Nat. Prod. 75, 1160 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

1-hydroxysteroids

Alternative Parents

Substituents

18-hydroxysteroid
1-hydroxysteroid
16-hydroxysteroid
16-alpha-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	2.8	ALOGPS
logP	1.75	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.6	ChemAxon
pKa (Strongest Basic)	-0.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	134.33 m³·mol⁻¹	ChemAxon
Polarizability	55.27 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

28521000

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60155759

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xiong, L., et al. (2012). Xiong, L., et al, J. Nat. Prod. 75, 1160 (2012). J. Nat. Prod..

Showing NP-Card for (+)-(3S,7S,8S,13R,14S,17R,18R,19S,20S,21S)-25-norfern-5-(10),9(11)-diene-+ (NP0036789)

MOL for NP0036789 ((+)-(3S,7S,8S,13R,14S,17R,18R,19S,20S,21S)-25-norfern-5-(10),9(11)-diene-+)

3D MOL for NP0036789 ((+)-(3S,7S,8S,13R,14S,17R,18R,19S,20S,21S)-25-norfern-5-(10),9(11)-diene-+)

3D SDF for NP0036789 ((+)-(3S,7S,8S,13R,14S,17R,18R,19S,20S,21S)-25-norfern-5-(10),9(11)-diene-+)

3D-SDF for NP0036789 ((+)-(3S,7S,8S,13R,14S,17R,18R,19S,20S,21S)-25-norfern-5-(10),9(11)-diene-+)

PDB for NP0036789 ((+)-(3S,7S,8S,13R,14S,17R,18R,19S,20S,21S)-25-norfern-5-(10),9(11)-diene-+)

3D PDB for NP0036789 ((+)-(3S,7S,8S,13R,14S,17R,18R,19S,20S,21S)-25-norfern-5-(10),9(11)-diene-+)

SMILES for NP0036789 ((+)-(3S,7S,8S,13R,14S,17R,18R,19S,20S,21S)-25-norfern-5-(10),9(11)-diene-+)

INCHI for NP0036789 ((+)-(3S,7S,8S,13R,14S,17R,18R,19S,20S,21S)-25-norfern-5-(10),9(11)-diene-+)

Structure for NP0036789 ((+)-(3S,7S,8S,13R,14S,17R,18R,19S,20S,21S)-25-norfern-5-(10),9(11)-diene-+)

3D Structure for NP0036789 ((+)-(3S,7S,8S,13R,14S,17R,18R,19S,20S,21S)-25-norfern-5-(10),9(11)-diene-+)