[(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Details

• Internal ID: 5a3f0b0f-29fd-4f2d-90fd-d6bfd757c948
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)OC7C(C(C(C(O7)COC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C(=C1)O)O)O)O
• SMILES (Isomeric): C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@H]5[C@@H]([C@H](OC6=CC(=CC(=C56)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C(=C1)O)O)O)O
• InChI: InChI=1S/C58H52O28/c59-23-3-1-17(5-26(23)62)53-48(76)43(39-28(64)11-21(12-37(39)83-53)82-58-51(79)50(78)47(75)38(84-58)16-81-57(80)20-9-34(70)46(74)35(71)10-20)41-30(66)15-31(67)42-44(49(77)54(86-56(41)42)18-2-4-24(60)27(63)6-18)40-29(65)14-25(61)22-13-36(72)52(85-55(22)40)19-7-32(68)45(73)33(69)8-19/h1-12,14-15,36,38,43-44,47-54,58-79H,13,16H2/t36-,38-,43+,44-,47-,48+,49+,50+,51-,52-,53-,54-,58-/m1/s1
• InChI Key: JIOCHSHVJPHAJL-YSGTYAOWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₅₂O₂₈
• Molecular Weight: 1197.00 g/mol
• Exact Mass: 1196.26451100 g/mol
• Topological Polar Surface Area (TPSA): 497.00 Ų
• XlogP: 1.80

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	99.82%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.67%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	97.47%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.98%	97.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	93.89%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	93.06%	94.73%
CHEMBL4208	P20618	Proteasome component C5	91.31%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.61%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.16%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.67%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.64%	89.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	88.52%	96.37%
CHEMBL3194	P02766	Transthyretin	88.32%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.30%	94.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.95%	97.53%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.19%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.68%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.16%	95.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.01%	95.64%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.95%	97.36%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.93%	80.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.65%	99.23%
CHEMBL2535	P11166	Glucose transporter	81.03%	98.75%

Plants that contains it

• Alhagi maurorum

Cross-Links

• PubChem: 163189773
• LOTUS: LTS0271763
• wikiData: Q105129228