IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Fagaridine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY008457
Phytochemical name:
Fagaridine
Synonymous chemical names:
isofagaridine
External chemical identifiers:
CID:177893
,
ChEMBL:CHEMBL305942
,
ChEBI:4967
,
ZINC:ZINC000000004996
,
SureChEMBL:SCHEMBL108986
Chemical structure information
SMILES:
COc1ccc2c(c1O)c[n+](c1c2ccc2c1cc1c(c2)OCO1)C
InChI:
InChI=1S/C20H15NO4/c1-21-9-15-12(5-6-16(23-2)20(15)22)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h3-9H,10H2,1-2H3/p+1
InChIKey:
RSCIYYHIBVZXDI-UHFFFAOYSA-O
DeepSMILES:
COcccccc6O))c[n+]cc6cccc6cccc6)OCO5))))))))))))C
Functional groups:
c1cOCO1, cO, cOC, c[n+](c)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c[nH+]c1c3cc4c(cc3ccc21)OCO4
Scaffold Graph/Node level:
C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21
Scaffold Graph level:
C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
ClassyFire Class:
Benzophenanthridine alkaloids
ClassyFire Subclass:
Quaternary benzophenanthridine alkaloids
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Tyrosine alkaloids
NP Classifier Class:
Isoquinoline alkaloids
NP-Likeness score:
1.087
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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