Summary

IMPPAT Phytochemical identifier: IMPHY013888

Phytochemical name: Columbianetin acetate

Synonymous chemical names:
o-acetylcolumbianetin

External chemical identifiers:
CID:161409, ChEBI:132626, ZINC:ZINC000005166472, SureChEMBL:SCHEMBL12247775, MolPort-020-005-952

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Chemical structure information

SMILES:
CC(=O)OC([C@H]1Oc2c(C1)c1oc(=O)ccc1cc2)(C)C

InChI:
InChI=1S/C16H16O5/c1-9(17)21-16(2,3)13-8-11-12(19-13)6-4-10-5-7-14(18)20-15(10)11/h4-7,13H,8H2,1-3H3/t13-/m0/s1

InChIKey:
IQTTZQQJJBEAIM-ZDUSSCGKSA-N

DeepSMILES:
CC=O)OC[C@H]OccC5)coc=O)ccc6cc%10))))))))))))C)C

Functional groups:
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

NP-Likeness score: 2.119

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Chemical structure download