Gomisin S
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2313596 | |
| PubChem: | 14213995 | |
| IUPAC: | (9S,10S,11S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,11-diol | |
| Standard InChI: | InChI=1S/C23H30O7/c1-11-8-13-9-15(24)20(27-4)22(29-6)17(13)18-14(19(25)12(11)2)10-16(26-3)21(28-5)23(18)30-7/h9-12,19,24-25H,8H2,1-7H3/t11-,12-,19-/m0/s1 | |
| Standard InChI Key: | FNANNZAGLCKFOL-ZKTNFTSUSA-N | |
| SMILES: | COc1cc2[C@@H](O)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c(c(c3)O)OC | |
Molecular propeties
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| AlogP: | 3.96 | |
|---|---|---|
| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 3 | |
| Molecular Weight: | 418.2 | |
| Topological polar surface area: | 86.6 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.478 | |
| Number of carbons: | 23 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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