Summary
IMPPAT Phytochemical identifier: IMPHY007708
Phytochemical name: Candicanin
Synonymous chemical names:candicanin
External chemical identifiers:CID:12302378
Chemical structure information
SMILES:
C/C(=CCOc1c2occc2cc2c1oc(=O)cc2)/COC(C(COc1c2occc2cc2c1oc(=O)cc2)O)(C)CInChI:
InChI=1S/C32H28O10/c1-18(8-11-38-30-26-21(9-12-36-26)14-19-4-6-24(34)41-28(19)30)16-40-32(2,3)23(33)17-39-31-27-22(10-13-37-27)15-20-5-7-25(35)42-29(20)31/h4-10,12-15,23,33H,11,16-17H2,1-3H3/b18-8+InChIKey:
GLGOFDCTFNYYFK-QGMBQPNBSA-NDeepSMILES:
C/C=CCOccoccc5ccc9oc=O)cc6))))))))))))))))/COCCCOccoccc5ccc9oc=O)cc6)))))))))))))))O))C)CFunctional groups:
C/C=C(/C)C, CO, COC, c=O, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3c(OCC=CCOCCCOc3c4occc4cc4ccc(=O)oc34)c2o1Scaffold Graph/Node level:
OC1CCC2CC3CCOC3C(OCCCCOCCCOC3C4OCCC4CC4CCC(O)OC43)C2O1Scaffold Graph level:
CC1CCC2CC3CCCC3C(CCCCCCCCCCC3C4CCCC4CC4CCC(C)CC43)C2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Coumarins and derivatives
ClassyFire Subclass: Furanocoumarins
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Furocoumarins
NP-Likeness score: 1.129
Chemical structure download