(5aS,10aR)-2-[(1R,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8-trihydroxy-5a-(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL3288840 | |
| PubChem: | 90681447 | |
| IUPAC: | (5aS,10aR)-2-[(1R,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8-trihydroxy-5a-(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one | |
| Standard InChI: | InChI=1S/C45H44O11/c1-21(2)6-9-27-32(48)13-11-28(40(27)51)41(52)37-29(26-10-7-24(46)18-33(26)49)16-23(5)17-30(37)38-34(50)20-36-39(42(38)53)43(54)44-45(56-36,15-14-22(3)4)31-12-8-25(47)19-35(31)55-44/h6-8,10-14,17-20,29-30,37,44,46-51,53H,9,15-16H2,1-5H3/t29-,30-,37-,44+,45+/m1/s1 | |
| Standard InChI Key: | GCSSGYKMPPFQLH-KDJZGPCZSA-N | |
| SMILES: | CC(=CCc1c(O)ccc(c1O)C(=O)[C@H]1[C@@H](C=C(C[C@@H]1c1ccc(cc1O)O)C)c1c(O)cc2c(c1O)C(=O)[C@H]1[C@](O2)(CC=C(C)C)c2c(O1)cc(cc2)O)C | |
Molecular propeties
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| AlogP: | 8.44 | |
|---|---|---|
| Hydrogen bonds acceptors: | 11 | |
| Hydrogen bonds donors: | 7 | |
| Rotatable bonds: | 8 | |
| Number of rings: | 7 | |
| Molecular Weight: | 760.29 | |
| Topological polar surface area: | 194 | |
| Number of aromatic rings: | 4 | |
| Fsp3: | 0.289 | |
| Number of carbons: | 45 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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