Summary

IMPPAT Phytochemical identifier: IMPHY015849

Phytochemical name: Isomucronulatol

Synonymous chemical names:
mucronulatol, iso

External chemical identifiers:
CID:602152, ChEBI:169277, MolPort-019-937-024

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Chemical structure information

SMILES:
COc1c(OC)ccc(c1O)C1COc2c(C1)ccc(c2)O

InChI:
InChI=1S/C17H18O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3

InChIKey:
NQRBAPDEZYMKFL-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6O))CCOccC6)cccc6)O

Functional groups:
cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2COc3ccccc3C2)cc1

Scaffold Graph/Node level:
C1CCC(C2COC3CCCCC3C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 1.532

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Chemical structure download