Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006990

Phytochemical name: Isoponcimarin

Synonymous chemical names:
isoponcimarin, Isoponcimarin

External chemical identifiers:
CID:CID_49767686

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Chemical structure information

SMILES:
O=C(C(C)C)Cc1c(OCC2OC2(C)C)ccc2c1oc(=O)cc2

InChI:
InChI=1S/C19H22O5/c1-11(2)14(20)9-13-15(22-10-16-19(3,4)24-16)7-5-12-6-8-17(21)23-18(12)13/h5-8,11,16H,9-10H2,1-4H3

InChIKey:
GQNWYSYOSQOHAT-UHFFFAOYSA-N

DeepSMILES:
O=CCC)C))CccOCCOC3C)C))))))cccc6oc=O)cc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(OCC3CO3)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OCC3CO3)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CCC3CC3)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: 1.638

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Chemical structure download