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IMPPAT Phytochemical information:
Sanguinarium Chloride
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY009245
Phytochemical name:
Sanguinarium Chloride
Synonymous chemical names:
sanguinarine chloride
External chemical identifiers:
CID:68635
,
ChEMBL:CHEMBL490129
,
FDASRS:B8Z8J4400H
,
SureChEMBL:SCHEMBL43290
,
MolPort-003-939-254
Chemical structure information
SMILES:
C[n+]1cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2.[Cl-]
InChI:
InChI=1S/C20H14NO4.ClH/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;/h2-8H,9-10H2,1H3;1H/q+1;/p-1
InChIKey:
GIZKAXHWLRYMLE-UHFFFAOYSA-M
DeepSMILES:
C[n+]cccOCOc5ccc9cc%13cccOCOc5cc9cc%13.[Cl-]
Functional groups:
[Cl-], c1cOCO1, c[n+](c)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1cc2c(c[nH+]c3c4cc5c(cc4ccc23)OCO5)c2c1OCO2
Scaffold Graph/Node level:
C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1
Scaffold Graph level:
C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1
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:
1.018
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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