Punicafolin
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL507308 | |
| PubChem: | 5320800 | |
| IUPAC: | [(1S,19R,21S,22R,23R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 3,4,5-trihydroxybenzoate | |
| Standard InChI: | InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1 | |
| Standard InChI Key: | DPBVYZVSXAZMAY-UUUCSUBKSA-N | |
| SMILES: | O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)[C@@H]2OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O | |
Molecular propeties
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| AlogP: | 1.67 | |
|---|---|---|
| Hydrogen bonds acceptors: | 26 | |
| Hydrogen bonds donors: | 15 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 7 | |
| Molecular Weight: | 938.1 | |
| Topological polar surface area: | 444 | |
| Number of aromatic rings: | 5 | |
| Fsp3: | 0.146 | |
| Number of carbons: | 41 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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