Summary

IMPPAT Phytochemical identifier: IMPHY000800

Phytochemical name: Termilignan

Synonymous chemical names:
termilignan

External chemical identifiers:
CID:466076, ChEMBL:CHEMBL444201, ZINC:ZINC000006484002

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Chemical structure information

SMILES:
COc1ccc(c(c1)O)CC(=C)C(=C)Cc1ccc(cc1)O

InChI:
InChI=1S/C19H20O3/c1-13(10-15-4-7-17(20)8-5-15)14(2)11-16-6-9-18(22-3)12-19(16)21/h4-9,12,20-21H,1-2,10-11H2,3H3

InChIKey:
JFMRBOFPBJLBBF-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)O))CC=C)C=C)Ccccccc6))O

Functional groups:
C=C(C)C(=C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C(Cc1ccccc1)C(=C)Cc1ccccc1

Scaffold Graph/Node level:
CC(CC1CCCCC1)C(C)CC1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)C(C)CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP-Likeness score: 0.765

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Chemical structure download