Summary

IMPPAT Phytochemical identifier: IMPHY012742

Phytochemical name: Azaleatin

Synonymous chemical names:
azaleatin

External chemical identifiers:
CID:5281604, ChEMBL:CHEMBL470848, ChEBI:2945, ZINC:ZINC000005998785, FDASRS:SO52512D8G, SureChEMBL:SCHEMBL890990, MolPort-046-153-791

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Chemical structure information

SMILES:
COc1cc(O)cc2c1c(=O)c(c(o2)c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3

InChIKey:
RJBAXROZAXAEEM-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6c=O)cco6)cccccc6)O))O))))))O

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: 1.674

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Chemical structure download