(3S,6Ar,6Bs,8S,8As,12As,14Br)-8A-(Hydroxymethyl)-4,4,6A,6B,11,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicene-3,8-Diol
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL1706157 | |
| PubChem: | 23641100 | |
| IUPAC: | (3S,6aR,6bS,8S,8aS,12aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol | |
| Standard InChI: | InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21?,22?,23-,24-,27-,28+,29+,30+/m0/s1 | |
| Standard InChI Key: | YHGVYECWZWIVJC-GEXBJSHGSA-N | |
| SMILES: | OC[C@@]12CCC(C[C@H]2C2=CCC3[C@@]([C@@]2(C[C@@H]1O)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C | |
Molecular propeties
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| AlogP: | 6.11 | |
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| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 5 | |
| Molecular Weight: | 458.38 | |
| Topological polar surface area: | 60.7 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.933 | |
| Number of carbons: | 30 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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