Summary

IMPPAT Phytochemical identifier: IMPHY007635

Phytochemical name: Allopatuletin

Synonymous chemical names:
allopatuletin

External chemical identifiers:
CID:44259868

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Chemical structure information

SMILES:
COc1c(O)c(O)cc2c1c(=O)c(c(o2)c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C16H12O8/c1-23-16-11-10(5-9(19)12(16)20)24-15(14(22)13(11)21)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3

InChIKey:
AFVIGTXOPSJUAS-UHFFFAOYSA-N

DeepSMILES:
COccO)cO)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: 1.699

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Chemical structure download