Summary
IMPPAT Phytochemical identifier: IMPHY003390
Phytochemical name: Hypophyllanthin
Synonymous chemical names:hypophyllanthin
External chemical identifiers:CID:182140, ChEMBL:CHEMBL510130, ZINC:ZINC000015778313, FDASRS:22ZZ21E33P
Chemical structure information
SMILES:
COC[C@@H]1Cc2cc(OC)c3c(c2[C@@H]([C@H]1COC)c1ccc(c(c1)OC)OC)OCO3InChI:
InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20(29-5)23-24(31-13-30-23)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m0/s1InChIKey:
LBJCUHLNHSKZBW-XGHQBKJUSA-NDeepSMILES:
COC[C@@H]CcccOC))ccc6[C@@H][C@H]%10COC))))cccccc6)OC)))OC))))))))OCO5Functional groups:
COC, c1cOCO1, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc(C2CCCc3ccc4c(c32)OCO4)cc1Scaffold Graph/Node level:
C1CCC(C2CCCC3CCC4OCOC4C32)CC1Scaffold Graph level:
C1CCC(C2CCCC3CCC4CCCC4C32)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Aryltetralin lignans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Arylnaphthalene and aryltetralin lignans
NP-Likeness score: 1.34
Chemical structure download
