Secoorthosiphol B
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL510190 | |
| PubChem: | 15548728 | |
| IUPAC: | 2-[(1S,2R,4R,4aR,6R,8R,8aS)-4-acetyloxy-8-benzoyloxy-6-ethenyl-4a-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid | |
| Standard InChI: | InChI=1S/C30H38O10/c1-8-28(5)15-19(40-24(34)18-12-10-9-11-13-18)23-29(6,16-22(32)33)20(27(3,4)26(36)38-7)14-21(39-17(2)31)30(23,37)25(28)35/h8-13,19-21,23,37H,1,14-16H2,2-7H3,(H,32,33)/t19-,20+,21-,23-,28+,29+,30+/m1/s1 | |
| Standard InChI Key: | ZNOSNEAHXFOXRY-KKKLMDDUSA-N | |
| SMILES: | COC(=O)C([C@@H]1C[C@@H](OC(=O)C)[C@@]2([C@@H]([C@@]1(C)CC(=O)O)[C@H](OC(=O)c1ccccc1)C[C@](C2=O)(C)C=C)O)(C)C | |
Molecular propeties
| ||
| AlogP: | 3.36 | |
|---|---|---|
| Hydrogen bonds acceptors: | 9 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 8 | |
| Number of rings: | 3 | |
| Molecular Weight: | 558.25 | |
| Topological polar surface area: | 154 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.567 | |
| Number of carbons: | 30 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|