Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR5508)
Drug Name
Isovanillin
Synonyms
Isovanilin; Isovanilline; Iso-Vanillin; Oxy-3 methoxy-4 benzaldehyde; Oxy-3 methoxy-4 benzaldehyde [French]; P-Anisaldehyde, 3-hydroxy-(8CI); 3-Hydroxy-4-methoxybenzaldehyde; 3-Hydroxy-p-anisaldehyde; 3-Hydroxyanisaldehyde; 3-hydroxy-4-anisaldehyde; 4-Methoxy-3-hydroxybenzaldehyde; 5-Formylguaiacol
Indication Solid tumour/cancer [ICD11: 2A00-2F9Z] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 152.15 Topological Polar Surface Area 46.5
Heavy Atom Count 11 Rotatable Bond Count 2
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
12127
CAS Number
621-59-0
TTD Drug ID
D0E9CD
Formula
C8H8O3
Canonical SMILES
COC1=C(C=C(C=C1)C=O)O
InChI
InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
InChIKey
JVTZFYYHCGSXJV-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Vanillic acid DM014918
8468
Unclear - Unclear 1 [3]
Vanillyl alcohol DM015031
62348
Unclear - Unclear 1 [3]
4 - Methylguaiacol DM014905
7144
Unclear - Unclear 2 [3]
Anilloylglycine DM015408
3083688
Unclear - Unclear 2 [3]
OPC-8192 DM016436
100934263
Unclear - Unclear 2 [3]
Protocatechuate DM002607
72
Unclear - Unclear 2 [3]
4-Methylcatechol DM014929
9958
Unclear - Unclear 3 [3]
Catechol DM003935
289
Unclear - Unclear 3 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010918 Isovanillin Vanillyl alcohol Unclear - Unclear Unclear [3]
MR010921 Isovanillin Vanillic acid Unclear - Unclear Unclear [3]
MR010922 Vanillic acid Protocatechuic acid Unclear - Unclear Unclear [3]
MR010923 Vanillic acid Guaiacol Unclear - Unclear Unclear [3]
MR010924 Vanillic acid Anilloylglycine Unclear - Unclear Unclear [3]
MR010919 Vanillyl alcohol 4 - Methylguaiacol Unclear - Unclear Unclear [3]
MR010920 4 - Methylguaiacol 4-Methylcatechol Unclear - Unclear Unclear [3]
MR010926 Guaiacol Catechol Unclear - Unclear Unclear [3]
MR010925 Protocatechuic acid Catechol Unclear - Unclear Unclear [3]
⏷ Show the Full List of 9 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Aldehyde dehydrogenase (ALDH) DMEN076 . Not Available Not Available [2]
References
1 Contribution of aldehyde oxidizing enzymes on the metabolism of 3,4-dimethoxy-2-phenylethylamine to 3,4-dimethoxyphenylacetic acid by guinea pig li... Cell Physiol Biochem. 2006;17(1-2):47-56.
2 Metabolism of isovanillin by aldehyde oxidase, xanthine oxidase, aldehyde dehydrogenase and liver slices
3 The metabolism of vanillin and isovanillin in the rat

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