(9S,13S,21R)-7,17-Dihydroxy-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene-5-carbaldehyde
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL3288839 | |
| PubChem: | 20056310 | |
| IUPAC: | (9S,13S,21R)-7,17-dihydroxy-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene-5-carbaldehyde | |
| Standard InChI: | InChI=1S/C32H28O7/c1-16-10-21-19-5-4-18(34)14-26(19)37-32(23-6-7-24(35)20-8-9-31(2,3)39-30(20)23)29(21)22(11-16)28-25(36)12-17(15-33)13-27(28)38-32/h4-9,11-15,21-22,29,34-36H,10H2,1-3H3/t21-,22-,29-,32?/m1/s1 | |
| Standard InChI Key: | RYHSERHDCIACPJ-BUJUPTBPSA-N | |
| SMILES: | O=Cc1cc2OC3(Oc4cc(O)ccc4[C@@H]4[C@@H]3[C@@H](c2c(c1)O)C=C(C4)C)c1ccc(c2c1OC(C)(C)C=C2)O | |
Molecular propeties
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| AlogP: | 6.27 | |
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| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 7 | |
| Molecular Weight: | 524.18 | |
| Topological polar surface area: | 105 | |
| Number of aromatic rings: | 3 | |
| Fsp3: | 0.281 | |
| Number of carbons: | 32 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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