IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Wilsonirine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY000443
Phytochemical name:
Wilsonirine
Synonymous chemical names:
wilsonirine
External chemical identifiers:
CID:10860413
,
ChEMBL:CHEMBL2332233
,
ZINC:ZINC000014511235
Chemical structure information
SMILES:
COc1cc2-c3c4[C@H](Cc2cc1OC)NCCc4cc(c3O)OC
InChI:
InChI=1S/C19H21NO4/c1-22-14-8-11-6-13-17-10(4-5-20-13)7-16(24-3)19(21)18(17)12(11)9-15(14)23-2/h7-9,13,20-21H,4-6H2,1-3H3/t13-/m0/s1
InChIKey:
MDUPNPFWUYFJQG-ZDUSSCGKSA-N
DeepSMILES:
COccc-cc[C@H]Cc6cc%10OC))))))NCCc6ccc%10O))OC
Functional groups:
CNC, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31
Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31
Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
ClassyFire Class:
Aporphines
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Tyrosine alkaloids
NP Classifier Class:
Aporphine alkaloids, Isoquinoline alkaloids
NP-Likeness score:
1.598
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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