2-Methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol

Details

• Internal ID: 70c4cfeb-1699-41cf-bf00-2a004ae9d371
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: 2-methyl-3,4-dihydro-1H-isoquinoline-4,8-diol
• SMILES (Canonical): CN1CC(C2=C(C1)C(=CC=C2)O)O
• SMILES (Isomeric): CN1CC(C2=C(C1)C(=CC=C2)O)O
• InChI: InChI=1S/C10H13NO2/c1-11-5-8-7(10(13)6-11)3-2-4-9(8)12/h2-4,10,12-13H,5-6H2,1H3
• InChI Key: BVGIYKRHRXZGIO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃NO₂
• Molecular Weight: 179.22 g/mol
• Exact Mass: 179.094628657 g/mol
• Topological Polar Surface Area (TPSA): 43.70 Ų
• XlogP: 0.30

Synonyms

• 2-Methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol
• 1,2,3,4-Tetrahydro-4,8-dihydroxy-2-methyl-isoquinoline
• 2-METHYL-3,4-DIHYDRO-1H-ISOQUINOLINE-4,8-DIOL
• SCHEMBL23672287
• DTXSID60545543
• CS-0450235
• FT-0675000
• J-015229

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.32%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	93.81%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.12%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.47%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.44%	93.40%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.52%	93.65%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.12%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.09%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.36%	91.11%

Plants that contains it

• Mammillaria longimamma

Cross-Links

• PubChem: 13635220
• LOTUS: LTS0154029
• wikiData: Q82423072