[(2R,3R)-8-[(2R,3S,4S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-hydroxy-3-methoxybenzoate

Details

• Internal ID: 2f375e94-e726-46bb-9b26-2d5d5847670b
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: [(2R,3R)-8-[(2R,3S,4S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-hydroxy-3-methoxybenzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C3=C(C=C(C=C3OC2C4=CC=C(C=C4)O)O)O)C5=C(C=C(C6=C5OC(C(C6)OC(=O)C7=CC(=C(C=C7)O)OC)C8=CC=C(C=C8)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](C3=C(C=C(C=C3O[C@@H]2C4=CC=C(C=C4)O)O)O)C5=C(C=C(C6=C5O[C@@H]([C@@H](C6)OC(=O)C7=CC(=C(C=C7)O)OC)C8=CC=C(C=C8)O)O)O)O)O)O
• InChI: InChI=1S/C44H42O17/c1-18-36(52)37(53)38(54)44(57-18)61-42-35(33-28(50)14-24(47)15-31(33)58-40(42)20-5-10-23(46)11-6-20)34-29(51)17-27(49)25-16-32(39(60-41(25)34)19-3-8-22(45)9-4-19)59-43(55)21-7-12-26(48)30(13-21)56-2/h3-15,17-18,32,35-40,42,44-54H,16H2,1-2H3/t18-,32+,35-,36-,37+,38+,39+,40+,42-,44-/m0/s1
• InChI Key: VGPUQZJVTUJREV-IHGSQGHVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₄₂O₁₇
• Molecular Weight: 842.80 g/mol
• Exact Mass: 842.24219987 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: 3.80

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	99.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.91%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.92%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	95.37%	91.49%
CHEMBL4208	P20618	Proteasome component C5	94.75%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.69%	89.00%
CHEMBL2535	P11166	Glucose transporter	94.13%	98.75%
CHEMBL3194	P02766	Transthyretin	94.00%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.80%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.38%	97.36%
CHEMBL2581	P07339	Cathepsin D	90.80%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.53%	95.56%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	88.48%	97.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.36%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.26%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.12%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.25%	99.23%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.68%	82.38%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.75%	97.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.71%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.82%	90.71%
CHEMBL3820	P35557	Hexokinase type IV	80.56%	91.96%

Plants that contains it

• Joannesia princeps

Cross-Links

• PubChem: 162998778
• LOTUS: LTS0171753
• wikiData: Q105285951