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IMPPAT Phytochemical information:
Palmatine iodide
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY012683
Phytochemical name:
Palmatine iodide
Synonymous chemical names:
palmatine iodide
External chemical identifiers:
CID:3083876
,
ChEMBL:CHEMBL510114
,
FDASRS:REY4ILD57Z
Chemical structure information
SMILES:
COc1cc2CC[n+]3c(-c2cc1OC)cc1c(c3)c(OC)c(cc1)OC.[I-]
InChI:
InChI=1S/C21H22NO4.HI/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,9-12H,7-8H2,1-4H3;1H/q+1;/p-1
InChIKey:
VUGARESHFWNHTD-UHFFFAOYSA-M
DeepSMILES:
COcccCC[n+]c-c6cc%10OC)))))cccc6)cOC))ccc6))OC.[I-]
Functional groups:
[I-], cOC, c[n+](c)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2
Scaffold Graph/Node level:
C1CCC2CN3CCC4CCCCC4C3CC2C1
Scaffold Graph level:
C1CCC2CC3C(CCC4CCCCC43)CC2C1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
ClassyFire Class:
Protoberberine alkaloids and derivatives
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Tyrosine alkaloids
NP Classifier Class:
Protoberberine alkaloids, Isoquinoline alkaloids
NP-Likeness score:
1.096
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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