Details of the Drug

General Information of Drug (ID: DMJW25X)

Drug Name

10-methoxy-N(1)-methylburnamine-17-O-veratrate

Synonyms

CHEMBL592603; 10-methoxy-N(1)-methylburnamine-17-O-veratrate

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

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

576.6

Logarithm of the Partition Coefficient (xlogp)

3.5

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C32H36N2O8
IUPAC Name: methyl (1R,9S,11S,14E,15S,17S,19R)-19-[(3,4-dimethoxybenzoyl)oxymethyl]-14-ethylidene-6-methoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate
Canonical SMILES: C/C=C\\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(N(C6=C4C=C(C=C6)OC)C)O[C@H]2C5)(COC(=O)C7=CC(=C(C=C7)OC)OC)C(=O)OC
InChI: InChI=1S/C32H36N2O8/c1-7-18-16-34-26-14-21(18)30(29(36)40-6,17-41-28(35)19-8-11-24(38-4)25(12-19)39-5)31-15-27(34)42-32(26,31)33(2)23-10-9-20(37-3)13-22(23)31/h7-13,21,26-27H,14-17H2,1-6H3/b18-7-/t21-,26-,27-,30-,31-,32-/m0/s1
InChIKey: DTINADCHYFZWSG-BUVDGYSPSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
SLC5A2 messenger RNA (SLC5A2 mRNA)	TTF8JAT	SC5A2_HUMAN	Inhibitor	[1]
Sodium/glucose cotransporter 1 (SGLT1)	TT2UE56	SC5A1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
SLC5A2 messenger RNA (SLC5A2 mRNA)	DTT	SLC5A2	3.26E-01	-0.09	-0.37
Sodium/glucose cotransporter 1 (SGLT1)	DTT	SLC5A1	9.67E-01	0.08	0.42

Molecular Expression Atlas (MEA)

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References

1	Alstiphyllanines E-H, picraline and ajmaline-type alkaloids from Alstonia macrophylla inhibiting sodium glucose cotransporter. Bioorg Med Chem. 2010 Mar 15;18(6):2152-2158.