IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Glaudine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY008189
Phytochemical name:
Glaudine
Synonymous chemical names:
glaudine
External chemical identifiers:
CID:633491
Chemical structure information
SMILES:
COC1OC2c3cc(OC)c(cc3CCN(C2c2c1c1OCOc1cc2)C)OC
InChI:
InChI=1S/C22H25NO6/c1-23-8-7-12-9-16(24-2)17(25-3)10-14(12)20-19(23)13-5-6-15-21(28-11-27-15)18(13)22(26-4)29-20/h5-6,9-10,19-20,22H,7-8,11H2,1-4H3
InChIKey:
STJFYCWYHROASW-UHFFFAOYSA-N
DeepSMILES:
COCOCcccOC))ccc6CCNC%11cc%15cOCOc5cc9))))))))))C))))))OC
Functional groups:
CN(C)C, c1cOCO1, cC(OC)OC, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC1c3ccc4c(c3COC21)OCO4
Scaffold Graph/Node level:
C1CCC2C(C1)CCNC1C3CCC4OCOC4C3COC21
Scaffold Graph level:
C1CCC2C(C1)CCCC1C2CCC2C3CCCC3CCC21
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
ClassyFire Class:
Rhoeadine alkaloids
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Tyrosine alkaloids
NP Classifier Class:
Isoquinoline alkaloids
NP-Likeness score:
1.542
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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