(-)-Hopeaphenol
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL384120 | |
| PubChem: | 44334030 | |
| IUPAC: | (1R,8R,9S,16R)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9S,16R)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol | |
| Standard InChI: | InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51-,52-,53-,54-,55+,56+/m1/s1 | |
| Standard InChI Key: | YQQUILZPDYJDQJ-KGDQSQJYSA-N | |
| SMILES: | Oc1ccc(cc1)[C@H]1[C@H]([C@H]2[C@H](c3ccc(cc3)O)c3c(O)cc(cc3[C@@H]3c4c2cc(O)cc4O[C@H]3c2ccc(cc2)O)O)c2cc(O)cc3c2[C@@H](c2c1c(O)cc(c2)O)[C@@H](O3)c1ccc(cc1)O | |
Molecular propeties
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| AlogP: | 10.43 | |
|---|---|---|
| Hydrogen bonds acceptors: | 12 | |
| Hydrogen bonds donors: | 10 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 12 | |
| Molecular Weight: | 906.27 | |
| Topological polar surface area: | 221 | |
| Number of aromatic rings: | 8 | |
| Fsp3: | 0.143 | |
| Number of carbons: | 56 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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