(3R,4S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-4-[4-hydroxy-5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3,4-dihydro-2H-chromen-7-ol

Details

• Internal ID: 9932d864-0ecf-4575-8912-80ec41b4bec2
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 3-hydroxy,4-methoxyisoflavonoids
• IUPAC Name: (3R,4S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-4-[4-hydroxy-5-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-methoxyphenyl]-3,4-dihydro-2H-chromen-7-ol
• SMILES (Canonical): COC1=C(C(=C(C=C1)C2COC3=C(C2C4=C(C=C(C(=C4)C5CC6=C(C=C(C=C6)O)OC5)O)OC)C=CC(=C3)O)OC)O
• SMILES (Isomeric): COC1=C(C(=C(C=C1)[C@@H]2COC3=C([C@H]2C4=C(C=C(C(=C4)[C@H]5CC6=C(C=C(C=C6)O)OC5)O)OC)C=CC(=C3)O)OC)O
• InChI: InChI=1S/C33H32O9/c1-38-27-9-8-21(33(40-3)32(27)37)25-16-42-30-12-20(35)6-7-22(30)31(25)24-13-23(26(36)14-29(24)39-2)18-10-17-4-5-19(34)11-28(17)41-15-18/h4-9,11-14,18,25,31,34-37H,10,15-16H2,1-3H3/t18-,25-,31-/m0/s1
• InChI Key: IBLSUIJRLKSYII-LIEHRTPPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₂O₉
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.20463259 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 5.40

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	97.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.68%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.05%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.49%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.44%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.40%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.70%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.58%	95.56%
CHEMBL217	P14416	Dopamine D2 receptor	88.72%	95.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.84%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.38%	95.78%
CHEMBL2581	P07339	Cathepsin D	85.30%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.26%	94.45%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	85.04%	91.79%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.96%	100.00%
CHEMBL3194	P02766	Transthyretin	84.94%	90.71%
CHEMBL2535	P11166	Glucose transporter	84.69%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.61%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.49%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.17%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.94%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.64%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.95%	85.14%
CHEMBL2056	P21728	Dopamine D1 receptor	81.83%	91.00%
CHEMBL249	P25103	Neurokinin 1 receptor	81.28%	99.17%
CHEMBL261	P00915	Carbonic anhydrase I	80.95%	96.76%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	80.74%	82.67%
CHEMBL2337	P48067	Glycine transporter 1	80.70%	95.45%
CHEMBL4208	P20618	Proteasome component C5	80.40%	90.00%

Plants that contains it

• Dalbergia odorifera

Cross-Links

• PubChem: 21629952
• LOTUS: LTS0193141
• wikiData: Q105036576