Summary

IMPPAT Phytochemical identifier: IMPHY003356

Phytochemical name: Rutacultin

Synonymous chemical names:
rutacultin

External chemical identifiers:
CID:182049, ChEBI:174617, ZINC:ZINC000005355915, SureChEMBL:SCHEMBL18397550, MolPort-019-937-457

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Chemical structure information

SMILES:
COc1cc2oc(=O)c(cc2cc1OC)C(C=C)(C)C

InChI:
InChI=1S/C16H18O4/c1-6-16(2,3)11-7-10-8-13(18-4)14(19-5)9-12(10)20-15(11)17/h6-9H,1H2,2-5H3

InChIKey:
IPLJDPYEDULBAK-UHFFFAOYSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10OC))))))CC=C))C)C

Functional groups:
C=CC, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.184

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Chemical structure download