Details of the Drug

General Information of Drug (ID: DMHO29Y)

Drug Name

T83193

Synonyms

vanillin; 4-Hydroxy-3-methoxybenzaldehyde; 121-33-5; Vanillaldehyde; Vanillic aldehyde; Vanilla; p-Vanillin; 2-Methoxy-4-formylphenol; Vanilline; Lioxin; 4-Hydroxy-m-anisaldehyde; 3-Methoxy-4-hydroxybenzaldehyde; Zimco; Benzaldehyde, 4-hydroxy-3-methoxy-; 4-Hydroxy-3-methoxy-benzaldehyde; Vanilin; p-Hydroxy-m-methoxybenzaldehyde; 4-Formyl-2-methoxyphenol; Methylprotocatechuic aldehyde; Vanillin (natural); 4-Hydroxy-5-methoxybenzaldehyde; m-Anisaldehyde, 4-hydroxy-; Protocatechualdehyde, methyl-; Vanillin [USAN]; Vanillin (NF)

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

152.15

Topological Polar Surface Area (xlogp)

1.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C8H8O3
IUPAC Name: 4-hydroxy-3-methoxybenzaldehyde
Canonical SMILES: COC1=C(C=CC(=C1)C=O)O
InChI: InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1183
ChEBI ID: CHEBI:18346
CAS Number: 121-33-5
TTD ID: D0B5YS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA transaminase (ABAT)	TTT2LD9	GABT_HUMAN	Inhibitor	[2]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_HUMAN	Inhibitor	[3]
Succinate-semialdehyde dehydrogenase (ALDH5A1)	TTJUWVB	SSDH_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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