Summary

IMPPAT Phytochemical identifier: IMPHY006471

Phytochemical name: Columbianadin

Synonymous chemical names:
columbianadin, zosimin

External chemical identifiers:
CID:6436246, ChEMBL:CHEMBL1324067, ChEBI:132624, ZINC:ZINC000005179146, MolPort-020-005-639

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Chemical structure information

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

InChI:
InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1

InChIKey:
JRIBPWOXWIRQOQ-GHAIFCDISA-N

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

Functional groups:
C/C=C(/C)C(=O)OC, 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: 2.345

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Chemical structure download