Summary
IMPPAT Phytochemical identifier: IMPHY004276
Phytochemical name: Isogingerenone B
Synonymous chemical names:isogingerenone b
External chemical identifiers:CID:5318568, ChEBI:175922, ZINC:ZINC000013377937
Chemical structure information
SMILES:
COc1cc(CC/C=C/C(=O)CCc2cc(OC)c(c(c2)OC)O)ccc1OInChI:
InChI=1S/C22H26O6/c1-26-19-12-15(9-11-18(19)24)6-4-5-7-17(23)10-8-16-13-20(27-2)22(25)21(14-16)28-3/h5,7,9,11-14,24-25H,4,6,8,10H2,1-3H3/b7-5+InChIKey:
GCCMDTDROAUVAS-FNORWQNLSA-NDeepSMILES:
COcccCC/C=C/C=O)CCcccOC))ccc6)OC)))O))))))))))))ccc6OFunctional groups:
C/C=C/C(C)=O, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(C=CCCc1ccccc1)CCc1ccccc1Scaffold Graph/Node level:
OC(CCCCC1CCCCC1)CCC1CCCCC1Scaffold Graph level:
CC(CCCCC1CCCCC1)CCC1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Diarylheptanoids
ClassyFire Subclass: Linear diarylheptanoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Diarylheptanoids
NP Classifier Class: Linear diarylheptanoids
NP-Likeness score: 1.253
Chemical structure download
