1-Desgalloyleugeniin
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL450376 | |
| PubChem: | 9918701 | |
| IUPAC: | [(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate | |
| Standard InChI: | InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34-/m1/s1 | |
| Standard InChI Key: | YKDNTEQLKGYZHT-JSAIFSMWSA-N | |
| SMILES: | O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O | |
Molecular propeties
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| AlogP: | 0.69 | |
|---|---|---|
| Hydrogen bonds acceptors: | 22 | |
| Hydrogen bonds donors: | 13 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 6 | |
| Molecular Weight: | 786.09 | |
| Topological polar surface area: | 377 | |
| Number of aromatic rings: | 4 | |
| Fsp3: | 0.176 | |
| Number of carbons: | 34 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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