Summary

IMPPAT Phytochemical identifier: IMPHY004983

Phytochemical name: Edultin

Synonymous chemical names:
edultin

External chemical identifiers:
CID:5317013, ChEMBL:CHEMBL1302068, ChEBI:175917, ZINC:ZINC000002561231

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Chemical structure information

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

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

InChIKey:
FFCDTHIJWHJUQJ-JZWAJAMXSA-N

DeepSMILES:
C/C=CC=O)O[C@@H]ccO[C@@H]5COC=O)C)))C)C))))cccc6oc=O)cc6)))))))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)CCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 2.259

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Chemical structure download