Summary

IMPPAT Phytochemical identifier: IMPHY006120

Phytochemical name: Carinol

Synonymous chemical names:
carinol

External chemical identifiers:
CID:586373, ChEBI:172610

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Chemical structure information

SMILES:
COc1cc(ccc1O)CC(C(Cc1ccc(c(c1)OC)O)(CO)O)CO

InChI:
InChI=1S/C20H26O7/c1-26-18-8-13(3-5-16(18)23)7-15(11-21)20(25,12-22)10-14-4-6-17(24)19(9-14)27-2/h3-6,8-9,15,21-25H,7,10-12H2,1-2H3

InChIKey:
INPPVVSEQRZCLJ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))CCCCcccccc6)OC)))O))))))CO))O))CO

Functional groups:
CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCCCc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CCCCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Dibenzylbutane lignans

ClassyFire Subclass: Dibenzylbutanediol lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutane lignans

NP-Likeness score: 1.041

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Chemical structure download