Dioncophyllinol B

Details

• Internal ID: 88414d69-dbed-49b2-aab0-8c9e1834bde2
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Naphthylisoquinolines
• IUPAC Name: (1R,3R,4R)-7-(1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol
• SMILES (Canonical): CC1C(C2=C(C(N1)C)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4OC)C)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H](C2=C([C@H](N1)C)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4OC)C)O)O)O
• InChI: InChI=1S/C23H25NO4/c1-11-9-14-5-6-15(23(27)20(14)18(10-11)28-4)16-7-8-17-19(22(16)26)12(2)24-13(3)21(17)25/h5-10,12-13,21,24-27H,1-4H3/t12-,13-,21+/m1/s1
• InChI Key: NNCITNDNYQWFCU-ZNLKAECVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₅NO₄
• Molecular Weight: 379.40 g/mol
• Exact Mass: 379.17835828 g/mol
• Topological Polar Surface Area (TPSA): 82.00 Ų
• XlogP: 3.50

Synonyms

• C12341
• AC1L9F60
• CHEBI:31506
• (1R,3R,4R)-7-(1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol
• Q27114338
• (1R,3R,4R)-7-(1-hydroxy-8-methoxy-6-methyl-2-naphthyl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-4,8-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.19%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.80%	98.95%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.46%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	90.23%	91.49%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.71%	89.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.80%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.38%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.70%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.13%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	84.88%	93.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.37%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.65%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.16%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.70%	93.03%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.61%	91.79%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.43%	99.15%
CHEMBL2535	P11166	Glucose transporter	82.20%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.18%	90.71%
CHEMBL2056	P21728	Dopamine D1 receptor	81.64%	91.00%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.11%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.62%	95.89%

Plants that contains it

• Triphyophyllum peltatum

Cross-Links

• PubChem: 443775
• LOTUS: LTS0169475
• wikiData: Q27114338