Summary

IMPPAT Phytochemical identifier: IMPHY004434

Phytochemical name: psi-Tectorigenin

Synonymous chemical names:
isotectorigenin

External chemical identifiers:
CID:5353911, ChEMBL:CHEMBL242741, ZINC:ZINC000003874807, FDASRS:8HXB4THX7F, SureChEMBL:SCHEMBL571713

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Chemical structure information

SMILES:
COc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)O)O

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

InChIKey:
UYLQOGTYNFVQQX-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6occc6=O))cccccc6))O))))))))))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: 1.554

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Chemical structure download