6-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Details

• Internal ID: 1acbf116-4b19-43fa-86ae-8aabd6dc202c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 6-prenylated flavones
• IUPAC Name: 6-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• SMILES (Canonical): CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=C(C=C(C=C6)O)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(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C5=C(C=C4O)OC(=CC5=O)C6=C(C=C(C=C6)O)O)O
• InChI: InChI=1S/C40H36O11/c1-18(2)4-7-24-28(43)11-10-25(38(24)48)39(49)35-26(22-8-5-20(41)14-29(22)44)12-19(3)13-27(35)36-31(46)17-34-37(40(36)50)32(47)16-33(51-34)23-9-6-21(42)15-30(23)45/h4-6,8-11,13-17,26-27,35,41-46,48,50H,7,12H2,1-3H3/t26-,27+,35-/m1/s1
• InChI Key: XBRYZRXERUJNCV-FHLNUDKKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₃₆O₁₁
• Molecular Weight: 692.70 g/mol
• Exact Mass: 692.22576196 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: 7.30

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	99.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.55%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.98%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.20%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.73%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.62%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	94.35%	91.49%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.35%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.84%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.71%	94.73%
CHEMBL3038469	P24941	CDK2/Cyclin A	88.94%	91.38%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.54%	85.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.18%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.52%	99.15%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.55%	95.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.57%	95.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.51%	95.89%
CHEMBL3194	P02766	Transthyretin	84.51%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.88%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.85%	100.00%
CHEMBL217	P14416	Dopamine D2 receptor	83.27%	95.62%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.35%	91.24%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.18%	90.93%
CHEMBL4208	P20618	Proteasome component C5	82.09%	90.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.05%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.91%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.79%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.43%	94.00%

Plants that contains it

• Morus alba

Cross-Links

• PubChem: 57335177
• LOTUS: LTS0193135
• wikiData: Q105324648