dl-Codamine

Details

• Internal ID: 195df7c7-faab-4750-a1e4-4700e853663f
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
• SMILES (Canonical): CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)O)OC
• InChI: InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3
• InChI Key: OKORHWXYDBSYNO-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₅NO₄
• Molecular Weight: 343.40 g/mol
• Exact Mass: 343.17835828 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 3.30

Synonyms

• dl-Codamine
• 1-(3,4-Dimethoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
• (+/-)-Codamine
• Codamine, DL-
• Codamine, (RS)-
• Codamine DL-form [MI]
• Codamine, (+/-)-
• NSC-127489
• UNII-5D6TH19ZX4
• (S)-Codamine
• 5D6TH19ZX4
• (.+-.)-Codamine
• 1-((3,4-Dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6-methoxy-2-methyl-7-isoquinolinol
• 1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
• 7-Isoquinolinol, 1-((3,4-dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6-methoxy-2-methyl-
• (+)-Codamine
• 1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
• 1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoq uinolin-7-ol
• Kodamin
• NSC127489
• Codamine, (.+-.)-
• SCHEMBL680513
• DTXSID90871988
• AKOS000277676
• Q27261862
• 7-Isoquinolinol,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6-methoxy-2-methyl-, (.+-.)-

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	99.30%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.57%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.24%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.51%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.16%	92.94%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.15%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.13%	94.45%
CHEMBL261	P00915	Carbonic anhydrase I	90.04%	96.76%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.01%	95.89%
CHEMBL2535	P11166	Glucose transporter	89.97%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.70%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.17%	94.00%
CHEMBL4208	P20618	Proteasome component C5	87.75%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.87%	95.56%
CHEMBL5747	Q92793	CREB-binding protein	86.53%	95.12%
CHEMBL2056	P21728	Dopamine D1 receptor	84.51%	91.00%
CHEMBL3474	P14555	Phospholipase A2 group IIA	84.42%	94.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.15%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.86%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.43%	97.25%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.75%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.51%	92.62%
CHEMBL217	P14416	Dopamine D2 receptor	81.02%	95.62%

Plants that contains it

• Bongardia chrysogonum
• Xylopia parviflora

Cross-Links

• PubChem: 89421
• LOTUS: LTS0139892
• wikiData: Q27261862