(2S,3R)-2-[5-[(1R,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one

Details

• Internal ID: 39519b21-f63d-4227-8982-f09a1bfd1889
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans > 3-prenylated flavanones
• IUPAC Name: (2S,3R)-2-[5-[(1R,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C5=CC(=C(C=C5)O)C6C(C(=O)C7=C(O6)C=C(C=C7)O)O
• SMILES (Isomeric): CC1=C[C@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C5=CC(=C(C=C5)O)[C@H]6[C@H](C(=O)C7=C(O6)C=C(C=C7)O)O
• InChI: InChI=1S/C40H36O10/c1-19-14-27(20-4-10-30(43)29(16-20)39-38(48)37(47)24-8-6-22(42)18-33(24)49-39)34(28(15-19)23-7-5-21(41)17-31(23)44)36(46)26-9-11-32-25(35(26)45)12-13-40(2,3)50-32/h4-14,16-18,27-28,34,38-39,41-45,48H,15H2,1-3H3/t27-,28+,34-,38-,39-/m0/s1
• InChI Key: HNNIXYTUWPZPLH-VTUJKVCISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₃₆O₁₀
• Molecular Weight: 676.70 g/mol
• Exact Mass: 676.23084734 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: 6.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.71%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.31%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.08%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.97%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.12%	85.14%
CHEMBL204	P00734	Thrombin	95.15%	96.01%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.83%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.06%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.98%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.72%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.40%	90.71%
CHEMBL217	P14416	Dopamine D2 receptor	88.53%	95.62%
CHEMBL340	P08684	Cytochrome P450 3A4	88.30%	91.19%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.29%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.37%	99.15%
CHEMBL2535	P11166	Glucose transporter	87.30%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.76%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.13%	100.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.18%	94.42%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.77%	90.93%
CHEMBL4208	P20618	Proteasome component C5	83.76%	90.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.62%	90.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.91%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.74%	95.89%
CHEMBL2056	P21728	Dopamine D1 receptor	82.14%	91.00%
CHEMBL3401	O75469	Pregnane X receptor	81.68%	94.73%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.87%	96.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.86%	85.00%

Plants that contains it

• Morus macroura

Cross-Links

• PubChem: 163195108
• LOTUS: LTS0222348
• wikiData: Q105030966