Gentrymine A

Details

• Internal ID: 87439fde-e87b-4dce-bce2-f451650394d1
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: (1R,3S)-6-methoxy-1,2,3-trimethyl-3,4-dihydro-1H-isoquinolin-8-ol
• SMILES (Canonical): CC1CC2=C(C(N1C)C)C(=CC(=C2)OC)O
• SMILES (Isomeric): C[C@H]1CC2=C([C@H](N1C)C)C(=CC(=C2)OC)O
• InChI: InChI=1S/C13H19NO2/c1-8-5-10-6-11(16-4)7-12(15)13(10)9(2)14(8)3/h6-9,15H,5H2,1-4H3/t8-,9+/m0/s1
• InChI Key: RWFHGMGEKFBBEM-DTWKUNHWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉NO₂
• Molecular Weight: 221.29 g/mol
• Exact Mass: 221.141578849 g/mol
• Topological Polar Surface Area (TPSA): 32.70 Ų
• XlogP: 2.20

Synonyms

• NSC692896
• NSC-692896

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	97.08%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.48%	93.40%
CHEMBL2581	P07339	Cathepsin D	92.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.31%	95.56%
CHEMBL4208	P20618	Proteasome component C5	89.30%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.92%	85.14%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.62%	92.68%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.53%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.16%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	86.97%	91.49%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	86.95%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.07%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.59%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.34%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.16%	92.94%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.69%	93.99%
CHEMBL2056	P21728	Dopamine D1 receptor	80.94%	91.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.03%	95.89%

Plants that contains it

• Ancistrocladus korupensis

Cross-Links

• PubChem: 392419
• LOTUS: LTS0145049
• wikiData: Q104403553