Summary
IMPPAT Phytochemical identifier: IMPHY006360
Phytochemical name: Jaceidin
Synonymous chemical names:jaceidin
External chemical identifiers:CID:5464461, ChEMBL:CHEMBL161878, ChEBI:175610, ZINC:ZINC000005732760, SureChEMBL:SCHEMBL13560795, MolPort-001-742-367
Chemical structure information
SMILES:
COc1cc(ccc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OCInChI:
InChI=1S/C18H16O8/c1-23-11-6-8(4-5-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3InChIKey:
XUWTZJRCCPNNJR-UHFFFAOYSA-NDeepSMILES:
COcccccc6O))))cocccO)ccc6c=O)c%10OC)))))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: Flavonols
NP-Likeness score: 1.442
Chemical structure download
