Casuarinin
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL507387 | |
| PubChem: | 13834145 | |
| IUPAC: | [(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate | |
| Standard InChI: | InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32-,34-,35+,36+/m1/s1 | |
| Standard InChI Key: | MMQXBTULXAEKQE-LVFBLPLOSA-N | |
| SMILES: | O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O | |
Molecular propeties
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| AlogP: | 1.34 | |
|---|---|---|
| Hydrogen bonds acceptors: | 26 | |
| Hydrogen bonds donors: | 16 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 9 | |
| Molecular Weight: | 936.09 | |
| Topological polar surface area: | 455 | |
| Number of aromatic rings: | 5 | |
| Fsp3: | 0.122 | |
| Number of carbons: | 41 | |
Plant sources
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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