Summary

IMPPAT Phytochemical identifier: IMPHY007488

Phytochemical name: Tetrahydrobisdemethoxydiferuloylmethane

Synonymous chemical names:
1,7-bis-(4-hydroxyphenyl)-1-heptene-3,5-dione

External chemical identifiers:
CID:9796792, ChEMBL:CHEMBL443146, FDASRS:973IBV8W7I, SureChEMBL:SCHEMBL4410123

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Chemical structure information

SMILES:
O=C(CC(=O)CCc1ccc(cc1)O)CCc1ccc(cc1)O

InChI:
InChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,20-21H,5-6,11-13H2

InChIKey:
KTRRXJQAOOYSDA-UHFFFAOYSA-N

DeepSMILES:
O=CCC=O)CCcccccc6))O)))))))))CCcccccc6))O

Functional groups:
CC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)CC(=O)CCc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)CC(O)CCC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC(C)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids

NP Classifier Class: Linear diarylheptanoids

NP-Likeness score: 0.695

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Chemical structure download