(2R,3S)-3-[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2-(3,4-dihydroxyphenyl)-2,3,5,7-tetrahydroxychromen-4-one

Details

• Internal ID: 65fd226b-e96a-4dd8-9361-7dc69480e847
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 2-prenylated flavones
• IUPAC Name: (2R,3S)-3-[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2-(3,4-dihydroxyphenyl)-2,3,5,7-tetrahydroxychromen-4-one
• SMILES (Canonical): CC(=CCC1=C(C=CC(=C1O)OC2(C(=O)C3=C(C=C(C=C3OC2(C4=CC(=C(C=C4)O)O)O)O)O)O)C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)OC)C
• SMILES (Isomeric): CC(=CCC1=C(C=CC(=C1O)O[C@]2(C(=O)C3=C(C=C(C=C3O[C@@]2(C4=CC(=C(C=C4)O)O)O)O)O)O)C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)OC)C
• InChI: InChI=1S/C36H30O15/c1-15(2)4-6-19-20(32-33(48-3)31(44)28-23(41)11-17(37)13-26(28)49-32)7-9-25(30(19)43)50-36(47)34(45)29-24(42)12-18(38)14-27(29)51-35(36,46)16-5-8-21(39)22(40)10-16/h4-5,7-14,37-43,46-47H,6H2,1-3H3/t35-,36+/m1/s1
• InChI Key: OGMMMIQNKISVCQ-XDSPJLLDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₀O₁₅
• Molecular Weight: 702.60 g/mol
• Exact Mass: 702.15847025 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: 5.20

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	99.82%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.22%	91.49%
CHEMBL240	Q12809	HERG	97.55%	89.76%
CHEMBL2581	P07339	Cathepsin D	97.40%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.70%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.97%	89.00%
CHEMBL3194	P02766	Transthyretin	94.97%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.49%	86.33%
CHEMBL1929	P47989	Xanthine dehydrogenase	93.52%	96.12%
CHEMBL4208	P20618	Proteasome component C5	92.06%	90.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.33%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.22%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.65%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.07%	94.42%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.40%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.78%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.38%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.56%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.32%	99.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.16%	80.78%
CHEMBL1937	Q92769	Histone deacetylase 2	82.77%	94.75%
CHEMBL2535	P11166	Glucose transporter	82.09%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.93%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.68%	96.21%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.11%	96.67%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.97%	89.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.55%	82.38%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.04%	96.00%

Plants that contains it

• Podophyllum versipelle

Cross-Links

• PubChem: 162980107
• LOTUS: LTS0082883
• wikiData: Q105191711