Summary

IMPPAT Phytochemical identifier: IMPHY013156

Phytochemical name: Fragransol D

Synonymous chemical names:
fragransol d

External chemical identifiers:
CID:14018337, ChEBI:175759

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Chemical structure information

SMILES:
OC/C=C/c1cc(OC)c2c(c1)C(C)C(O2)c1cc(OC)c2c(c1)OCO2

InChI:
InChI=1S/C21H22O6/c1-12-15-7-13(5-4-6-22)8-16(23-2)20(15)27-19(12)14-9-17(24-3)21-18(10-14)25-11-26-21/h4-5,7-10,12,19,22H,6,11H2,1-3H3/b5-4+

InChIKey:
ALMMZKOPVITQNK-SNAWJCMRSA-N

DeepSMILES:
OC/C=C/cccOC))ccc6)CC)CO5)cccOC))ccc6)OCO5

Functional groups:
CO, c/C=C/C, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC(c1ccc3c(c1)OCO3)O2

Scaffold Graph/Node level:
C1CCC2OC(C3CCC4OCOC4C3)CC2C1

Scaffold Graph level:
C1CC2CCC(C3CC4CCCCC4C3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Minor lignans, Neolignans

NP-Likeness score: 1.82

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Chemical structure download