Hederagenin
Representations & DB's id
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| ChEBI: | CHEBI:69579 | |
|---|---|---|
| ChEMBL: | CHEMBL486400 | |
| PubChem: | 73299 | |
| IUPAC: | (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid | |
| Standard InChI: | InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 | |
| Standard InChI Key: | PGOYMURMZNDHNS-MYPRUECHSA-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(CC1)(C)C)C(=O)O)C)C | |
Molecular propeties
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| AlogP: | 6.21 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 5 | |
| Molecular Weight: | 472.36 | |
| Topological polar surface area: | 77.8 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.9 | |
| Number of carbons: | 30 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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