Summary
IMPPAT Phytochemical identifier: IMPHY008201
Phytochemical name: Pebrellin
Synonymous chemical names:3,4,7,8-tetra-me ether-3,4,5,6,7,8-hexahydroxyflavone
External chemical identifiers:CID:632255, ChEBI:169268, ZINC:ZINC000014437306, SureChEMBL:SCHEMBL17963714
Chemical structure information
SMILES:
COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2O)O)OCInChI:
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)16(22)18(25-3)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3InChIKey:
AREVFHPDZQHBHI-UHFFFAOYSA-NDeepSMILES:
COcccccc6OC)))))ccc=O)cco6)cOC))ccc6O))O))OCFunctional groups:
c=O, cO, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Flavonoids
ClassyFire Subclass: O-methylated flavonoids
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavones
NP-Likeness score: 1.151
Chemical structure download
