Summary

IMPPAT Phytochemical identifier: IMPHY010396

Phytochemical name: Isopteryxin

Synonymous chemical names:
isopteryxin

Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C

InChI:
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19-/m1/s1

InChIKey:
XGPBRZDOJDLKOT-CCGSVPMNSA-N

DeepSMILES:
C/C=C/C=O)O[C@@H][C@H]OC=O)C)))ccOC6C)C)))cccc6oc=O)cc6))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)CCCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.538

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Chemical structure download