Details of the Drug

General Information of Drug (ID: DMTNQ5E)

Drug Name

Alstiphyllanine E

Synonyms

Alstiphyllanine E; CHEMBL592477

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)

532.6

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C30H32N2O7
IUPAC Name: methyl (1R,9S,11S,14E,15S,17S,19R)-19-[(3,4-dimethoxybenzoyl)oxymethyl]-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
Canonical SMILES: C/C=C\\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(COC(=O)C7=CC(=C(C=C7)OC)OC)C(=O)OC
InChI: InChI=1S/C30H32N2O7/c1-5-17-15-32-24-13-20(17)28(27(34)37-4,16-38-26(33)18-10-11-22(35-2)23(12-18)36-3)29-14-25(32)39-30(24,29)31-21-9-7-6-8-19(21)29/h5-12,20,24-25,31H,13-16H2,1-4H3/b17-5-/t20-,24-,25-,28-,29-,30-/m0/s1
InChIKey: NPAPHJSGCRCHBM-UMLFCLJTSA-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.