Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001230

Phytochemical name: Auraptene

Synonymous chemical names:
aurapten, 7-geranyloxycoumarin, 7-geranyloxy coumarin, auraptene, aurapten (7-geranyloxycoumarin)

External chemical identifiers:
CID:CID_1550607, ChEMBL:CHEMBL307341, ChEBI:CHEBI:134355, ZINC:ZINC000001658901, FDASRS:F79I1ZEL2E, SureChEMBL:SCHEMBL2535029, MolPort-001-740-270

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Chemical structure information

SMILES:
C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CCC=C(C)C

InChI:
InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+

InChIKey:
RSDDHGSKLOSQFK-RVDMUPIBSA-N

DeepSMILES:
C/C=C\COcccccc6)oc=O)cc6))))))))))))/CCC=CC)C

Functional groups:
C/C=C(\C)C, cOC, coc, c=O, CC=C(C)C

Link to spectral information:
MSBNK-RIKEN_NPDepo-CB000250, MSBNK-RIKEN_NPDepo-NGA01953, MSBNK-RIKEN_NPDepo-NGA01954, MSBNK-RIKEN_NPDepo-NGA01955, MSBNK-RIKEN_NPDepo-NGA01956

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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: 1.415

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Chemical structure download