IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Samoquasine A
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY001154
Phytochemical name:
Samoquasine A
Synonymous chemical names:
samoquasine a, samoquasine a (a benzoquinazoline alkaloid)
External chemical identifiers:
CID:10241773
Chemical structure information
SMILES:
O=c1nc[nH]c2c1ccc1c2cccc1
InChI:
InChI=1S/C12H8N2O/c15-12-10-6-5-8-3-1-2-4-9(8)11(10)13-7-14-12/h1-7H,(H,13,14,15)
InChIKey:
BJVYARVTSUNBMW-UHFFFAOYSA-N
DeepSMILES:
O=cnc[nH]cc6cccc6cccc6
Functional groups:
c=O, c[nH]c, cnc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1nc[nH]c2c1ccc1ccccc12
Scaffold Graph/Node level:
OC1NCNC2C3CCCCC3CCC12
Scaffold Graph level:
CC1CCCC2C1CCC1CCCCC12
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Organoheterocyclic compounds
ClassyFire Class:
Diazanaphthalenes
ClassyFire Subclass:
Benzodiazines
NP Classifier Biosynthetic pathway:
Alkaloids
NP-Likeness score:
-0.313
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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