Summary
IMPPAT Phytochemical identifier: IMPHY013709
Phytochemical name: Citrusin D
Synonymous chemical names:citrusin d
External chemical identifiers:CID:131752609, ChEBI:175342
Chemical structure information
SMILES:
OCC1OC(OC/C=Cc2ccc(c(c2)OC)O)C(C(C1O)O)OInChI:
InChI=1S/C16H22O8/c1-22-11-7-9(4-5-10(11)18)3-2-6-23-16-15(21)14(20)13(19)12(8-17)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2-InChIKey:
JOIDTHZGWZZGMU-IHWYPQMZSA-NDeepSMILES:
OCCOCOC/C=Ccccccc6)OC)))O)))))))))CCC6O))O))OFunctional groups:
CO, COC(C)OC, c/C=CC, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C(=Cc1ccccc1)COC1CCCCO1Scaffold Graph/Node level:
C1CCC(CCCOC2CCCCO2)CC1Scaffold Graph level:
C1CCC(CCCCC2CCCCC2)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Fatty acyls
ClassyFire Subclass: Fatty acyl glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Phenylpropanoids (C6-C3)
NP Classifier Class: Cinnamic acids and derivatives
NP-Likeness score: 1.947
Chemical structure download