Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016662

Phytochemical name: 8-(3-Oxo-1-butenyl)-5,7-dimethoxy-2H-1-benzopyran-2-one

Synonymous chemical names:
Toddalenone, toddalenone

External chemical identifiers:
CID:CID_101893838, ChEMBL:CHEMBL3426685, ZINC:ZINC000014767821

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Chemical structure information

SMILES:
COc1cc(OC)c2c(c1/C=C/C(=O)C)oc(=O)cc2

InChI:
InChI=1S/C15H14O5/c1-9(16)4-5-10-12(18-2)8-13(19-3)11-6-7-14(17)20-15(10)11/h4-8H,1-3H3/b5-4+

InChIKey:
MNCJDGPGSIIWJA-SNAWJCMRSA-N

DeepSMILES:
COcccOC))ccc6/C=C/C=O)C)))))oc=O)cc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.253

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Chemical structure download