Oleanderic Acid
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL524527 | |
| PubChem: | 44583857 | |
| IUPAC: | (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid | |
| Standard InChI: | InChI=1S/C30H50O4/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23,24(32)33)17-15-29(18,7)34/h18-23,31,34H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23+,26+,27-,28-,29-,30-/m1/s1 | |
| Standard InChI Key: | WJCIWKNYROGCFD-XOVAVQBPSA-N | |
| SMILES: | O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@](C)(O)CC1)C(=O)O)C)C | |
Molecular propeties
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| AlogP: | 6.28 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 5 | |
| Molecular Weight: | 474.37 | |
| Topological polar surface area: | 77.8 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.967 | |
| Number of carbons: | 30 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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