Gomisin B
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL253687 | |
| PubChem: | 6443826 | |
| IUPAC: | (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |
| Standard InChI: | InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+/t15-,26-,28-/m0/s1 | |
| Standard InChI Key: | BKGUPIVDQHHVMV-LSHKVNPSSA-N | |
| SMILES: | C/C=C(/C(=O)O[C@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)C | |
Molecular propeties
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| AlogP: | 4.61 | |
|---|---|---|
| Hydrogen bonds acceptors: | 9 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 4 | |
| Molecular Weight: | 514.22 | |
| Topological polar surface area: | 102 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0.464 | |
| Number of carbons: | 28 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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