IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Orientalidine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY009269
Phytochemical name:
Orientalidine
Synonymous chemical names:
orientalidine
External chemical identifiers:
CID:185550
,
SureChEMBL:SCHEMBL5356310
Chemical structure information
SMILES:
COc1c2c(CCN3[C@H]2Cc2c(C3)cc(c3c2COCO3)OC)cc2c1OCO2
InChI:
InChI=1S/C22H23NO6/c1-24-17-6-13-8-23-4-3-12-5-18-21(29-11-27-18)22(25-2)19(12)16(23)7-14(13)15-9-26-10-28-20(15)17/h5-6,16H,3-4,7-11H2,1-2H3/t16-/m0/s1
InChIKey:
QJZHAQOTBKWPGS-INIZCTEOSA-N
DeepSMILES:
COcccCCN[C@H]6CccC6)cccc6COCO6))))))OC)))))))))))ccc6OCO5
Functional groups:
CN(C)C, c1cOCO1, cOC, cOCOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1cc2c(c3c1CN1CCc4cc5c(cc4C1C3)OCO5)COCO2
Scaffold Graph/Node level:
C1OC2CC3CCN4CC5CCC6OCOCC6C5CC4C3CC2O1
Scaffold Graph level:
C1CC2CC3CCC4CC5CCC6CCCCC6C5CC4C3CC2C1
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:
0.892
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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