(13aS)-3-(hydroxymethyl)-9,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol

Details

• Internal ID: 16747fb2-e2ab-4fb9-9c65-d22c69528f53
• Taxonomy: Alkaloids and derivatives > Protoberberine alkaloids and derivatives
• IUPAC Name: (13aS)-3-(hydroxymethyl)-9,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
• SMILES (Canonical): COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)CO)O)C=C1)OC
• SMILES (Isomeric): COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)CO)O)C=C1)OC
• InChI: InChI=1S/C20H23NO4/c1-24-19-4-3-12-8-17-15-9-18(23)14(11-22)7-13(15)5-6-21(17)10-16(12)20(19)25-2/h3-4,7,9,17,22-23H,5-6,8,10-11H2,1-2H3/t17-/m0/s1
• InChI Key: GUYGHGTULHWCTK-KRWDZBQOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₃NO₄
• Molecular Weight: 341.40 g/mol
• Exact Mass: 341.16270821 g/mol
• Topological Polar Surface Area (TPSA): 62.20 Ų
• XlogP: 2.60

Synonyms

There are no found synonyms.

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	99.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.67%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	96.01%	95.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.60%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.17%	86.33%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	91.98%	91.79%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.42%	89.62%
CHEMBL2535	P11166	Glucose transporter	91.17%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.39%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.76%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.74%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.41%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.26%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.03%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.88%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.37%	92.62%
CHEMBL2056	P21728	Dopamine D1 receptor	85.97%	91.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.56%	85.14%
CHEMBL3438	Q05513	Protein kinase C zeta	84.90%	88.48%
CHEMBL5747	Q92793	CREB-binding protein	84.84%	95.12%
CHEMBL4208	P20618	Proteasome component C5	84.77%	90.00%
CHEMBL261	P00915	Carbonic anhydrase I	83.75%	96.76%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.36%	82.38%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.59%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.59%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.50%	94.00%
CHEMBL4302	P08183	P-glycoprotein 1	81.60%	92.98%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.29%	96.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.11%	92.94%

Plants that contains it

• Glaucium fimbrilligerum

Cross-Links

• PubChem: 154620537
• LOTUS: LTS0200485
• wikiData: Q105342770