IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Epiberberine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY001760
Phytochemical name:
Epiberberine
Synonymous chemical names:
epiberberine
External chemical identifiers:
CID:160876
,
ChEMBL:CHEMBL1197637
,
ZINC:ZINC000006017816
,
MolPort-039-052-346
Chemical structure information
SMILES:
COc1cc2-c3cc4ccc5c(c4c[n+]3CCc2cc1OC)OCO5
InChI:
InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
InChIKey:
FPJQGFLUORYYPE-UHFFFAOYSA-N
DeepSMILES:
COccc-cccccccc6c[n+]%10CCc%14cc%18OC))))))))))OCO5
Functional groups:
c1cOCO1, cOC, c[n+](c)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC[n+]1cc3c4c(ccc3cc1-2)OCO4
Scaffold Graph/Node level:
C1CCC2C(C1)CCN1CC3C(CCC4OCOC43)CC21
Scaffold Graph level:
C1CCC2C(C1)CCC1CC3C(CCC4CCCC43)CC12
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:
1.374
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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