Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008512

Phytochemical name: Negletein

Synonymous chemical names:
negletein, Negletein

External chemical identifiers:
CID:CID_471719, ChEMBL:CHEMBL296800, ZINC:ZINC000000039288, SureChEMBL:SCHEMBL718970, MolPort-001-742-689

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Chemical structure information

SMILES:
COc1cc2oc(cc(=O)c2c(c1O)O)c1ccccc1

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

InChIKey:
ZTHLHHDJRXJGRX-UHFFFAOYSA-N

DeepSMILES:
COcccoccc=O)c6cc%10O))O)))))cccccc6

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

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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: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.104

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Chemical structure download