Summary

IMPPAT Phytochemical identifier: IMPHY003345

Phytochemical name: Umbelliprenin

Synonymous chemical names:
umbelliprenin

External chemical identifiers:
CID:1781413, ChEMBL:CHEMBL156127, ChEBI:172086, ZINC:ZINC000002126785, FDASRS:MSD8N8A1LQ, SureChEMBL:SCHEMBL18265478, MolPort-002-702-127

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Chemical structure information

SMILES:
C/C(=CCOc1ccc2c(c1)oc(=O)cc2)/CC/C=C(/CCC=C(C)C)C

InChI:
InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+

InChIKey:
GNMUGVNEWCZUAA-WOWYBKFKSA-N

DeepSMILES:
C/C=CCOcccccc6)oc=O)cc6))))))))))))/CC/C=C/CCC=CC)C)))))C

Functional groups:
C/C=C(/C)C, CC=C(C)C, 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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.267

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Chemical structure download