Hemsleyanol D
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1939277 | |
| PubChem: | 21606288 | |
| IUPAC: | (1S,2R,3R,9S,10S,17S)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol | |
| Standard InChI: | InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-45(26-3-11-31(58)12-4-26)49(53(44)54(51)52)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-24,44-46,49-50,53,55-66H/t44-,45-,46+,49-,50-,53+,55-,56+/m0/s1 | |
| Standard InChI Key: | PXUKGIXMZKRNMI-VCEXAHOOSA-N | |
| SMILES: | Oc1ccc(cc1)[C@@H]1c2c(O)cc3c4c2[C@@H]([C@H]1c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O)[C@@H](c1ccc(cc1)O)c1c([C@@H]4[C@H](O3)c2ccc(cc2)O)cc(cc1O)O | |
Molecular propeties
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| AlogP: | 10.43 | |
|---|---|---|
| Hydrogen bonds acceptors: | 12 | |
| Hydrogen bonds donors: | 10 | |
| Rotatable bonds: | 6 | |
| 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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