Summary

IMPPAT Phytochemical identifier: IMPHY012399

Phytochemical name: 6-(2,2-Dimethylcyclopropyl)furo[3,2-g]chromen-7-one

Synonymous chemical names:
clausindine, rutolide

External chemical identifiers:
CID:170935

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Chemical structure information

SMILES:
O=c1oc2cc3occc3cc2cc1C1CC1(C)C

InChI:
InChI=1S/C16H14O3/c1-16(2)8-12(16)11-6-10-5-9-3-4-18-13(9)7-14(10)19-15(11)17/h3-7,12H,8H2,1-2H3

InChIKey:
IXLICOBIKMGSAV-UHFFFAOYSA-N

DeepSMILES:
O=cocccoccc5cc9cc%13CCC3C)C

Functional groups:
c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cc3occc3cc2cc1C1CC1

Scaffold Graph/Node level:
OC1OC2CC3OCCC3CC2CC1C1CC1

Scaffold Graph level:
CC1CC2CC3CCCC3CC2CC1C1CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.247

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Chemical structure download