IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Nordicentrine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY008600
Phytochemical name:
Nordicentrine
Synonymous chemical names:
nordicentrine
External chemical identifiers:
CID:168363
,
FDASRS:9POY24CU2Y
Chemical structure information
SMILES:
COc1cc2-c3c4[C@H](Cc2cc1OC)NCCc4cc1c3OCO1
InChI:
InChI=1S/C19H19NO4/c1-21-14-7-11-5-13-17-10(3-4-20-13)6-16-19(24-9-23-16)18(17)12(11)8-15(14)22-2/h6-8,13,20H,3-5,9H2,1-2H3/t13-/m0/s1
InChIKey:
YNWJEUJZYKLCJG-ZDUSSCGKSA-N
DeepSMILES:
COccc-cc[C@H]Cc6cc%10OC))))))NCCc6ccc%10OCO5
Functional groups:
CNC, c1cOCO1, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4
Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31
Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13
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:
1.711
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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