Summary

IMPPAT Phytochemical identifier: IMPHY001706

Phytochemical name: Baldrinal

Synonymous chemical names:
baldrinal

External chemical identifiers:
CID:159846, ChEBI:80746, ZINC:ZINC000005166240, SureChEMBL:SCHEMBL11487523, MolPort-020-005-969

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Chemical structure information

SMILES:
O=Cc1ccc2-c1cocc2COC(=O)C

InChI:
InChI=1S/C12H10O4/c1-8(14)16-6-10-5-15-7-12-9(4-13)2-3-11(10)12/h2-5,7H,6H2,1H3

InChIKey:
QIUOVIRIFZOCLL-UHFFFAOYSA-N

DeepSMILES:
O=Ccccc-c5cocc6COC=O)C

Functional groups:
COC(C)=O, cC=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2ccocc-2c1

Scaffold Graph/Node level:
C1CC2CCOCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 1.131

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Chemical structure download