Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006765

Phytochemical name: Epoxyaurapten

Synonymous chemical names:
epoxyaurapten

External chemical identifiers:
CID:CID_9796891

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Chemical structure information

SMILES:
C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CCC1OC1(C)C

InChI:
InChI=1S/C19H22O4/c1-13(4-8-17-19(2,3)23-17)10-11-21-15-7-5-14-6-9-18(20)22-16(14)12-15/h5-7,9-10,12,17H,4,8,11H2,1-3H3/b13-10+

InChIKey:
KJDXYWIMMJVFLH-JLHYYAGUSA-N

DeepSMILES:
C/C=C\COcccccc6)oc=O)cc6))))))))))))/CCCOC3C)C

Functional groups:
C/C=C(\C)C, cOC, coc, c=O, CC1OC1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(OCC=CCCC3CO3)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OCCCCCC3CO3)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CCCCCCC3CC3)CC2C1

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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: 1.712

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Chemical structure download