CID 12305144

Details

• Internal ID: a623a761-e3d7-4d3f-a282-f40b4915be1e
• Taxonomy: Alkaloids and derivatives > Protoberberine alkaloids and derivatives
• IUPAC Name: 3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
• SMILES (Canonical): C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C4C2)OC)O)O)OC
• SMILES (Isomeric): C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C4C2)OC)O)O)OC
• InChI: InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1
• InChI Key: RBBVPNQTBKHOEQ-UHFFFAOYSA-O
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄NO₄+
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.17053325 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 2.60

Synonyms

• 6873-13-8
• B2703-464413
• (7S,13aS)-2,11-Dihydroxy-3,10-dimethoxy-7-methyl-5,6,7,8,13,13a-hexahydroisoquinolino[3,2-a]isoquinolin-7-ium
• 3,10-Dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol

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	98.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.88%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.46%	92.94%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.05%	93.99%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	90.89%	91.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.82%	94.45%
CHEMBL217	P14416	Dopamine D2 receptor	88.01%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	87.67%	91.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.89%	99.17%
CHEMBL2535	P11166	Glucose transporter	86.45%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.39%	85.14%
CHEMBL261	P00915	Carbonic anhydrase I	85.78%	96.76%
CHEMBL2581	P07339	Cathepsin D	85.75%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.37%	95.89%
CHEMBL3438	Q05513	Protein kinase C zeta	85.05%	88.48%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.87%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.80%	86.33%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.31%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.31%	95.89%

Plants that contains it

• Phellodendron amurense
• Phellodendron chinense
• Phellodendron chinense var. glabriusculum
• Xylopia parviflora

Cross-Links

• PubChem: 12305144
• LOTUS: LTS0180083
• wikiData: Q104375937