IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Heliotridine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY010303
Phytochemical name:
Heliotridine
Synonymous chemical names:
heliotridine
External chemical identifiers:
CID:442736
,
ChEBI:5642
,
FDASRS:UP6A16MHFO
Chemical structure information
SMILES:
OCC1=CCN2[C@H]1[C@@H](O)CC2
InChI:
InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8+/m0/s1
InChIKey:
HJSJELVDQOXCHO-JGVFFNPUSA-N
DeepSMILES:
OCC=CCN[C@H]5[C@@H]O)CC5
Functional groups:
CC=C(C)C, CN(C)C, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CC2CCCN2C1
Scaffold Graph/Node level:
C1CC2CCCN2C1
Scaffold Graph level:
C1CC2CCCC2C1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Ornithine alkaloids
NP Classifier Class:
Pyrrolizidine alkaloids
NP-Likeness score:
2.585
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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