Summary

IMPPAT Phytochemical identifier: IMPHY008043

Phytochemical name: Izalpinin

Synonymous chemical names:
isalpinin, izalpinin

External chemical identifiers:
CID:5318691, ChEMBL:CHEMBL464966, ZINC:ZINC000005732368, SureChEMBL:SCHEMBL7551775, MolPort-039-338-552

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1

InChI:
InChI=1S/C16H12O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,17,19H,1H3

InChIKey:
PVJNLMXWZXXHSZ-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))O))cccccc6

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.156

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Chemical structure download