Soyasapogenol B
Representations & DB's id
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| ChEBI: | CHEBI:9209 | |
|---|---|---|
| ChEMBL: | CHEMBL1762007 | |
| PubChem: | 115012 | |
| IUPAC: | (3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol | |
| Standard InChI: | InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1 | |
| Standard InChI Key: | YOQAQNKGFOLRGT-UXXABWCISA-N | |
| SMILES: | OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C | |
Molecular propeties
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| AlogP: | 6.11 | |
|---|---|---|
| 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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