[(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-3,5-dimethoxybenzoate

Details

• Internal ID: ceb9cebe-97c6-4708-a076-1ea54f428e97
• 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-3,5-dimethoxybenzoate
• 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)OC)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)OC)O)OC)C8=CC=C(C=C8)O)O)O)O)O)O
• InChI: InChI=1S/C45H44O18/c1-18-36(52)38(54)39(55)45(59-18)63-43-35(33-27(50)14-24(48)15-29(33)60-41(43)20-6-10-23(47)11-7-20)34-28(51)17-26(49)25-16-32(40(62-42(25)34)19-4-8-22(46)9-5-19)61-44(56)21-12-30(57-2)37(53)31(13-21)58-3/h4-15,17-18,32,35-36,38-41,43,45-55H,16H2,1-3H3/t18-,32+,35-,36-,38+,39+,40+,41+,43-,45-/m0/s1
• InChI Key: FVIMBWQYQRCVOG-OQEBPMPESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₄₄O₁₈
• Molecular Weight: 872.80 g/mol
• Exact Mass: 872.25276455 g/mol
• Topological Polar Surface Area (TPSA): 284.00 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	99.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.48%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.39%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.44%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.85%	98.95%
CHEMBL4208	P20618	Proteasome component C5	93.12%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	92.81%	91.49%
CHEMBL2535	P11166	Glucose transporter	92.73%	98.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.58%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.36%	99.17%
CHEMBL3194	P02766	Transthyretin	92.25%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.12%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.92%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.12%	99.23%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.72%	97.53%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.27%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.04%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.37%	97.33%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.47%	82.38%
CHEMBL3401	O75469	Pregnane X receptor	82.49%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.32%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.78%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.54%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.30%	90.71%

Plants that contains it

• Joannesia princeps

Cross-Links

• PubChem: 162975325
• LOTUS: LTS0230500
• wikiData: Q105002438