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IMPPAT Phytochemical information:
Homostephanoline
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY008137
Phytochemical name:
Homostephanoline
Synonymous chemical names:
homostephanoline
External chemical identifiers:
CID:627343
Chemical structure information
SMILES:
COC1=C(OC)C23C(CC1=O)(CCN3C)c1c(CC2)ccc(c1OC)O
InChI:
InChI=1S/C20H25NO5/c1-21-10-9-19-11-14(23)17(25-3)18(26-4)20(19,21)8-7-12-5-6-13(22)16(24-2)15(12)19/h5-6,22H,7-11H2,1-4H3
InChIKey:
VCOZOQJXGDDART-UHFFFAOYSA-N
DeepSMILES:
COC=COC))CCCC6=O)))CCN5C))))ccCC6))cccc6OC)))O
Functional groups:
CN(C)C, COC(C)=C(OC)C(C)=O, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1C=CC23CCc4ccccc4C2(CCN3)C1
Scaffold Graph/Node level:
OC1CCC23CCC4CCCCC4C2(CCN3)C1
Scaffold Graph level:
CC1CCC23CCCC2(C1)C1CCCCC1CC3
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
ClassyFire Class:
Hasubanan alkaloids
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Tyrosine alkaloids
NP Classifier Class:
Hasubanan alkaloids, Isoquinoline alkaloids
NP-Likeness score:
2.442
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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