Anhalidine

Details

• Internal ID: 8441d230-4e74-4d72-8779-cab2ae1a8961
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: 6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-ol
• SMILES (Canonical): CN1CCC2=CC(=C(C(=C2C1)O)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C(=C2C1)O)OC)OC
• InChI: InChI=1S/C12H17NO3/c1-13-5-4-8-6-10(15-2)12(16-3)11(14)9(8)7-13/h6,14H,4-5,7H2,1-3H3
• InChI Key: DTXOXOHMRGAFDX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇NO₃
• Molecular Weight: 223.27 g/mol
• Exact Mass: 223.12084340 g/mol
• Topological Polar Surface Area (TPSA): 41.90 Ų
• XlogP: 1.40

Synonyms

• 2245-94-5
• 4E6N7C369C
• 6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-ol
• 8-Isoquinolinol, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-
• UNII-4E6N7C369C
• DTXSID60176992
• DTXOXOHMRGAFDX-UHFFFAOYSA-N
• AKOS004902131
• Q15410281
• 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-8-ISOQUINOLINOL

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	98.15%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.26%	85.14%
CHEMBL2056	P21728	Dopamine D1 receptor	95.34%	91.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.73%	91.11%
CHEMBL4208	P20618	Proteasome component C5	91.76%	90.00%
CHEMBL217	P14416	Dopamine D2 receptor	91.30%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.87%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.63%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.62%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.25%	93.99%
CHEMBL2535	P11166	Glucose transporter	87.72%	98.75%
CHEMBL5747	Q92793	CREB-binding protein	87.32%	95.12%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.03%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.75%	93.65%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.57%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.26%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.56%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.83%	99.17%
CHEMBL1871	P10275	Androgen Receptor	82.40%	96.43%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.57%	91.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.06%	94.45%

Plants that contains it

• Cephalocereus mezcalaensis
• Gymnocalycium monvillei
• Lophophora williamsii
• Pachycereus weberi
• Senegalia berlandieri
• Vachellia rigidula

Cross-Links

• PubChem: 2752318
• LOTUS: LTS0153945
• wikiData: Q15410281