Details of Isoschimawalin A
| IUPAC | 2-[[3,4,11,17,18,19-hexahydroxy-9,14-dioxo-10-[3-oxo-1-(3,4,5-trihydroxybenzoyl)oxy-2-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxypropyl]-8,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Canonical Smiles | C1C(C(C(=O)OC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)OC4=C(C(=C(C=C4C(=O)O)O)O)O)C(C(C=O)OC(=O)C5=CC(=C(C(=C5OC6=C(C7=C8C(=C6)C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O7)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O |
| Inchi | QHUFBIOFLFOWEC-UHFFFAOYSA-N |
| PubChem ID | 16130370 |
| Smiles | O=CC(OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O)c2c34)C(OC(=O)c1cc(O)c(O)c(O)c1)C1C(=O)Oc2cc(Oc3c(C(=O)O)cc(O)c(O)c3O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OCC1O |
ERROR opening https://cactus.nci.nih.gov/chemical/structure/O%3DCC%28OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1Oc1cc2c%28%3DO%29oc3c%28O%29c%28O%29cc4c%28%3DO%29oc%28c1O%29c2c34%29C%28OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1%29C1C%28%3DO%29Oc2cc%28Oc3c%28C%28%3DO%29O%29cc%28O%29c%28O%29c3O%29c%28O%29c%28O%29c2-c2c%28cc%28O%29c%28O%29c2O%29C%28%3DO%29OCC1O/file?format=sdf&get3d=True -- O%3DCC%28OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1Oc1cc2c%28%3DO%29oc3c%28O%29c%28O%29cc4c%28%3DO%29oc%28c1O%29c2c34%29C%28OC%28%3DO%29c1cc%28O%29c%28O%29c%28O%29c1%29C1C%28%3DO%29Oc2cc%28Oc3c%28C%28%3DO%29O%29cc%28O%29c%28O%29c3O%29c%28O%29c%28O%29c2-c2c%28cc%28O%29c%28O%29c2O%29C%28%3DO%29OCC1O could not be loaded.
| Class | Gallotannins |
| Super Class | Phenolic acids (C6-C1) |
| Pathways | Shikimates and Phenylpropanoids |