Summary

IMPPAT Phytochemical identifier: IMPHY009383

Phytochemical name: 1-Oxo-1H-2-benzopyran-3-carboxaldehyde

Synonymous chemical names:
1-oxo-1h-2-benzopyran-3-carboxaldehyde, artemidinal

External chemical identifiers:
CID:12582097, ChEBI:173471, SureChEMBL:SCHEMBL700502

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Chemical structure information

SMILES:
O=Cc1cc2ccccc2c(=O)o1

InChI:
InChI=1S/C10H6O3/c11-6-8-5-7-3-1-2-4-9(7)10(12)13-8/h1-6H

InChIKey:
ALHVSADYXQWYJH-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccccc6c=O)o%10

Functional groups:
c=O, cC=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1occc2ccccc12

Scaffold Graph/Node level:
OC1OCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isocoumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 0.621

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Chemical structure download