Summary

IMPPAT Phytochemical identifier: IMPHY007879

Phytochemical name: Gomphrenol

Synonymous chemical names:
flavone,3,5,4'-trihydroxy-6,7-methylenedioxy, gomphrenol

External chemical identifiers:
CID:9883305, ZINC:ZINC000014644999, SureChEMBL:SCHEMBL6412437

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1oc2cc3OCOc3c(c2c(=O)c1O)O

InChI:
InChI=1S/C16H10O7/c17-8-3-1-7(2-4-8)15-14(20)12(18)11-9(23-15)5-10-16(13(11)19)22-6-21-10/h1-5,17,19-20H,6H2

InChIKey:
WBQNGHIOSSPSDW-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))cocccOCOc5cc9c=O)c%13O))))O

Functional groups:
c1cOCO1, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc3c(cc12)OCO3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC3OCOC3CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.599

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Chemical structure download