5alpha,8alpha-Epidioxycholesta-6,9(11),22-trien-3beta-ol
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL249911 | |
| PubChem: | 15454717 | |
| IUPAC: | (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol | |
| Standard InChI: | InChI=1S/C27H40O3/c1-18(2)7-6-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25)15-16-27(22,23)30-29-26/h6,8,12,15-16,18-22,28H,7,9-11,13-14,17H2,1-5H3/b8-6+/t19-,20+,21-,22-,24-,25-,26-,27+/m1/s1 | |
| Standard InChI Key: | CAUMZAZCOGASOU-LRCFNPBWSA-N | |
| SMILES: | CC(C/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@]32OO[C@]2([C@]1(C)CC[C@@H](C2)O)C=C3)C)C | |
Molecular propeties
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| AlogP: | 6.15 | |
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| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 6 | |
| Molecular Weight: | 412.3 | |
| Topological polar surface area: | 38.7 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.778 | |
| Number of carbons: | 27 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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