[(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] (1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

Details

• Internal ID: 50e356b8-3725-458a-b1c7-7be7733ed4e1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: [(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] (1S)-1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
• SMILES (Canonical): C1CC(=O)C(C=C1)(C(=O)OC2CC3=C(C(=C(C=C3O)O)C4C(C(OC5=C(C(=CC(=C45)O)O)C6C(C(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)O)OC2C1=CC(=C(C=C1)O)O)O
• SMILES (Isomeric): C1CC(=O)[C@@](C=C1)(C(=O)O[C@H]2CC3=C(C(=C(C=C3O)O)[C@H]4[C@@H]([C@H](OC5=C(C(=CC(=C45)O)O)[C@@H]6[C@H]([C@H](OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)O)O[C@@H]2C1=CC(=C(C=C1)O)O)O
• InChI: InChI=1S/C52H44O21/c53-22-14-31(61)38-35(15-22)70-47(20-5-8-25(55)29(59)12-20)44(66)42(38)40-33(63)18-34(64)41-43(45(67)48(73-50(40)41)21-6-9-26(56)30(60)13-21)39-32(62)17-27(57)23-16-36(71-51(68)52(69)10-2-1-3-37(52)65)46(72-49(23)39)19-4-7-24(54)28(58)11-19/h2,4-15,17-18,36,42-48,53-64,66-67,69H,1,3,16H2/t36-,42+,43+,44+,45-,46+,47+,48+,52-/m0/s1
• InChI Key: LSIGTTOGQNKJQP-KKNVNZMLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₄₄O₂₁
• Molecular Weight: 1004.90 g/mol
• Exact Mass: 1004.23750841 g/mol
• Topological Polar Surface Area (TPSA): 375.00 Ų
• XlogP: 3.90

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%
CHEMBL4040	P28482	MAP kinase ERK2	98.82%	83.82%
CHEMBL1951	P21397	Monoamine oxidase A	98.53%	91.49%
CHEMBL1929	P47989	Xanthine dehydrogenase	96.73%	96.12%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.68%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.87%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.69%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.51%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.19%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.51%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.02%	94.45%
CHEMBL2535	P11166	Glucose transporter	90.59%	98.75%
CHEMBL4208	P20618	Proteasome component C5	89.08%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.94%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.70%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.57%	98.95%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.07%	97.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.23%	95.78%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.28%	96.37%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.59%	96.39%
CHEMBL3572	P11597	Cholesteryl ester transfer protein	82.02%	92.67%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.13%	83.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.21%	92.62%

Plants that contains it

• Salix sieboldiana

Cross-Links

• PubChem: 162892751
• LOTUS: LTS0073881
• wikiData: Q105156551