IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Berbine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY002441
Phytochemical name:
Berbine
Synonymous chemical names:
berbine, tetrahydroprotoberberine
External chemical identifiers:
CID:101707
,
ChEBI:35611
,
FDASRS:728C74FB5Z
,
SureChEMBL:SCHEMBL659757
Chemical structure information
SMILES:
c1ccc2c(c1)CC1N(C2)CCc2c1cccc2
InChI:
InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2
InChIKey:
BRLDZKPJJNASGG-UHFFFAOYSA-N
DeepSMILES:
cccccc6)CCNC6)CCcc6cccc6
Functional groups:
CN(C)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1c3ccccc3CCN1C2
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:
Isoquinoline alkaloids, Protoberberine alkaloids
NP-Likeness score:
0.157
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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