(2R,3R,4R)-4-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

Details

• Internal ID: aea1875a-6d93-426f-a321-8d0216f63b1f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: (2R,3R,4R)-4-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES (Canonical): C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC(=C4C5C(C(OC6=C5C(=CC(=C6C7C(C(OC8=C(C(=CC(=C78)O)O)C9C(C(OC1=CC(=CC(=C91)O)O)C1=CC=C(C=C1)O)O)C1=CC(=C(C(=C1)O)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C(=C1)O)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@H]5[C@@H]([C@H](OC6=C5C(=CC(=C6[C@@H]7[C@H]([C@H](OC8=C(C(=CC(=C78)O)O)[C@@H]9[C@H]([C@H](OC1=CC(=CC(=C91)O)O)C1=CC=C(C=C1)O)O)C1=CC(=C(C(=C1)O)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C(=C1)O)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
• InChI: InChI=1S/C75H62O31/c76-27-5-1-22(2-6-27)68-63(98)57(49-35(83)15-28(77)16-48(49)102-68)51-37(85)19-39(87)55-60(66(101)71(105-73(51)55)26-13-45(93)62(97)46(94)14-26)56-42(90)21-40(88)53-59(64(99)69(104-74(53)56)24-4-8-31(79)34(82)10-24)54-41(89)20-38(86)52-58(65(100)70(106-75(52)54)25-11-43(91)61(96)44(92)12-25)50-36(84)18-32(80)29-17-47(95)67(103-72(29)50)23-3-7-30(78)33(81)9-23/h1-16,18-21,47,57-60,63-71,76-101H,17H2/t47-,57+,58-,59-,60+,63+,64-,65+,66+,67+,68+,69+,70+,71+/m0/s1
• InChI Key: UZBSTFFMHCRQFB-TUWFBFGVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₆₂O₃₁
• Molecular Weight: 1459.30 g/mol
• Exact Mass: 1458.32750517 g/mol
• Topological Polar Surface Area (TPSA): 572.00 Ų
• XlogP: 4.90

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	99.83%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	98.67%	83.82%
CHEMBL1951	P21397	Monoamine oxidase A	96.79%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.57%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.96%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.83%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.61%	89.00%
CHEMBL3194	P02766	Transthyretin	90.07%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	86.14%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.85%	95.56%
CHEMBL236	P41143	Delta opioid receptor	84.87%	99.35%
CHEMBL4208	P20618	Proteasome component C5	84.76%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.15%	94.45%
CHEMBL2535	P11166	Glucose transporter	84.10%	98.75%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.00%	96.37%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.87%	95.89%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.43%	85.11%
CHEMBL3438	Q05513	Protein kinase C zeta	81.19%	88.48%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.17%	96.12%

Plants that contains it

• Ziziphus jujuba

Cross-Links

• PubChem: 163192134
• LOTUS: LTS0176457
• wikiData: Q105282090