Methyl 3-Oxo-Olean-12-En-28-Oate
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL1631518 | |
| PubChem: | 10695622 | |
| IUPAC: | methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate | |
| Standard InChI: | InChI=1S/C31H48O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,28-,29+,30+,31-/m0/s1 | |
| Standard InChI Key: | PPMUFCXCVKVCSV-VNNAKPRGSA-N | |
| SMILES: | COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)(C)C | |
Molecular propeties
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| AlogP: | 7.53 | |
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| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 5 | |
| Molecular Weight: | 468.36 | |
| Topological polar surface area: | 43.4 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.871 | |
| Number of carbons: | 31 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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