IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Texasin
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY004586
Phytochemical name:
Texasin
Synonymous chemical names:
formonetin
External chemical identifiers:
CID:5281812
,
ChEMBL:CHEMBL239028
,
ChEBI:9507
,
ZINC:ZINC000006484559
,
SureChEMBL:SCHEMBL4728656
Chemical structure information
SMILES:
COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)O)O
InChI:
InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-15-7-14(18)13(17)6-11(15)16(12)19/h2-8,17-18H,1H3
InChIKey:
GCWOYVFHJDNKIN-UHFFFAOYSA-N
DeepSMILES:
COcccccc6))ccoccc6=O))cccc6)O))O
Functional groups:
c=O, cO, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12
Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21
Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Phenylpropanoids and polyketides
ClassyFire Class:
Isoflavonoids
ClassyFire Subclass:
O-methylated isoflavonoids
NP Classifier Biosynthetic pathway:
Shikimates and Phenylpropanoids
NP Classifier Superclass:
Isoflavonoids
NP Classifier Class:
Isoflavones
NP-Likeness score:
0.709
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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