Details of the Drug

General Information of Drug (ID: DM7YW3B)

Drug Name

8-deoxy-neodysiherbaine

Synonyms

8-deoxy-neoDH

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

274.25

Logarithm of the Partition Coefficient (xlogp)

-2.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C11H16NO7-
IUPAC Name: (2R,6S)-2-[(2S)-2-azaniumyl-2-carboxylatoethyl]-6-hydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
Canonical SMILES: C1[C@@H](COC2C1O[C@@](C2)(C[C@@H](C(=O)[O-])[NH3+])C(=O)[O-])O
InChI: InChI=1S/C11H17NO7/c12-6(9(14)15)2-11(10(16)17)3-8-7(19-11)1-5(13)4-18-8/h5-8,13H,1-4,12H2,(H,14,15)(H,16,17)/p-1/t5-,6-,7?,8?,11+/m0/s1
InChIKey: JVLNPAVKDNEYGY-SCTSMQQKSA-M

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate receptor ionotropic kainate 1 (GRIK1)	TT0MYE2	GRIK1_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4112).
2	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 450).