Flabellinone
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL512316 | |
| PubChem: | 11200717 | |
| IUPAC: | (2S,4aS,4bS,6aS,11aS,11bS,13aR)-2-hydroxy-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydro-2H-indeno[2,1-a]phenanthrene-7,10-dione | |
| Standard InChI: | InChI=1S/C27H38O3/c1-15-13-17(28)22-16(23(15)30)14-20-26(5)10-7-18-24(2,3)21(29)9-12-25(18,4)19(26)8-11-27(20,22)6/h13,18-21,29H,7-12,14H2,1-6H3/t18-,19+,20-,21-,25+,26-,27-/m0/s1 | |
| Standard InChI Key: | CCDPFNRYKYEVHN-OHTCGOCVSA-N | |
| SMILES: | O=C1C(=CC(=O)C2=C1C[C@@H]1[C@]2(C)CC[C@H]2[C@]1(C)CC[C@@H]1[C@@]2(C)CC[C@@H](C1(C)C)O)C | |
Molecular propeties
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| AlogP: | 5.42 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 5 | |
| Molecular Weight: | 410.28 | |
| Topological polar surface area: | 54.4 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.704 | |
| Number of carbons: | 27 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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