[(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-Trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2S)-2-methylbutanoate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1650039 | |
| PubChem: | 53320678 | |
| IUPAC: | [(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2S)-2-methylbutanoate | |
| Standard InChI: | InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12-,14+,15+,16+,17+,18-,19+,20-,23-,24-,25+/m0/s1 | |
| Standard InChI Key: | OKIKYYZNNZCZRX-ZDABEBAYSA-N | |
| SMILES: | CC[C@@H](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@](C)(OC3)[C@@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)O)C | |
Molecular propeties
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| AlogP: | 0.53 | |
|---|---|---|
| Hydrogen bonds acceptors: | 9 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 5 | |
| Molecular Weight: | 478.22 | |
| Topological polar surface area: | 140 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.84 | |
| Number of carbons: | 25 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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