Summary
IMPPAT Phytochemical identifier: IMPHY007839
Phytochemical name: Amorphigenin
Synonymous chemical names:amorphigenin
External chemical identifiers:CID:92207, ChEMBL:CHEMBL465552, ZINC:ZINC000003947515, SureChEMBL:SCHEMBL74859, MolPort-002-515-316
Chemical structure information
SMILES:
OCC(=C)[C@@H]1Oc2c(C1)c1O[C@@H]3COc4c([C@@H]3C(=O)c1cc2)cc(c(c4)OC)OCInChI:
InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1InChIKey:
ZJMLELXRQUXRIU-HBGVWJBISA-NDeepSMILES:
OCC=C)[C@@H]OccC5)cO[C@@H]COcc[C@@H]6C=O)c%10cc%14)))))cccc6)OC)))OCFunctional groups:
C=C(C)C, CO, cC(C)=O, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3Scaffold Graph/Node level:
OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21Scaffold Graph level:
CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Isoflavonoids
ClassyFire Subclass: Rotenoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Isoflavonoids
NP Classifier Class: Rotenoids
NP-Likeness score: 1.946
Chemical structure download
