Summary
IMPPAT Phytochemical identifier: IMPHY004592
Phytochemical name: Irilone
Synonymous chemical names:irilone
External chemical identifiers:CID:5281779, ChEMBL:CHEMBL3527329, ChEBI:5970, SureChEMBL:SCHEMBL12073700, MolPort-046-790-424
Chemical structure information
SMILES:
Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OCO1InChI:
InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2InChIKey:
NUGRQNBDTZWXTP-UHFFFAOYSA-NDeepSMILES:
Occcccc6))ccoccc6=O))cO)ccc6)OCO5Functional groups:
c1cOCO1, c=O, cO, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc3c(cc12)OCO3Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC3OCOC3CC21Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC3CCCC3CC21
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Isoflavonoids
ClassyFire Subclass: Isoflav-2-enes
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Isoflavonoids
NP Classifier Class: Isoflavones
NP-Likeness score: 1.491
Chemical structure download
