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IMPPAT Phytochemical information:
Dihydropalmatinium hydroxide
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY012407
Phytochemical name:
Dihydropalmatinium hydroxide
Synonymous chemical names:
dihydropalmatinium hydroxide
External chemical identifiers:
CID:176714
Chemical structure information
SMILES:
COc1cc2CC[N+]3=C(c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC.[OH-]
InChI:
InChI=1S/C21H24NO4.H2O/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;/h5-6,10-11H,7-9,12H2,1-4H3;1H2/q+1;/p-1
InChIKey:
SGPMZDQGKCDLED-UHFFFAOYSA-M
DeepSMILES:
COcccCC[N+]=Cc6cc%10OC)))))CccC6)cOC))ccc6))OC.[OH-]
Functional groups:
[OH-], cC(C)=[N+](C)C, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1=[N+](CCc3ccccc31)C2
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
NP-Likeness score:
0.735
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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