Summary

IMPPAT Phytochemical identifier: IMPHY007306

Phytochemical name: Baptigenin

Synonymous chemical names:
baptigenin

External chemical identifiers:
CID:9965663, FDASRS:NR2UM1NX6N, SureChEMBL:SCHEMBL555129

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Chemical structure information

SMILES:
Oc1ccc2c(c1)occ(c2=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C15H10O6/c16-8-1-2-9-13(5-8)21-6-10(14(9)19)7-3-11(17)15(20)12(18)4-7/h1-6,16-18,20H

InChIKey:
YFVNYAXYZNDLIY-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)occc6=O))cccO)ccc6)O))O

Functional groups:
c=O, cO, 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: 1.164

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Chemical structure download