Volvaltrate B
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1270648 | |
| PubChem: | 49831716 | |
| IUPAC: | [(1S,4aR,6S,7S,7aS)-6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate | |
| Standard InChI: | InChI=1S/C27H41ClO11/c1-14(2)8-20(30)38-22(16(5)6)24(32)35-11-18-12-36-25(39-21(31)9-15(3)4)23-26(18,33)10-19(37-17(7)29)27(23,34)13-28/h12,14-16,19,22-23,25,33-34H,8-11,13H2,1-7H3/t19-,22+,23-,25-,26-,27+/m0/s1 | |
| Standard InChI Key: | OEVPPNBQSYOUCV-PXKJKYEHSA-N | |
| SMILES: | ClC[C@@]1(O)[C@@H](OC(=O)C)C[C@]2([C@@H]1[C@@H](OC=C2COC(=O)[C@@H](C(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)O | |
Molecular propeties
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| AlogP: | 2.63 | |
|---|---|---|
| Hydrogen bonds acceptors: | 11 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 12 | |
| Number of rings: | 2 | |
| Molecular Weight: | 576.23 | |
| Topological polar surface area: | 155 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.778 | |
| Number of carbons: | 28 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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