Summary

IMPPAT Phytochemical identifier: IMPHY004557

Phytochemical name: Tectorigenin

Synonymous chemical names:
tectorigenin

External chemical identifiers:
CID:5281811, ChEMBL:CHEMBL242740, ChEBI:9429, ZINC:ZINC000000899915, FDASRS:855130H9CO, SureChEMBL:SCHEMBL351641, MolPort-003-665-854

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O

InChI:
InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3

InChIKey:
OBBCRPUNCUPUOS-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O))c=O)cco6))cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.484

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Chemical structure download