[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: fb1f6527-22a8-4596-9e91-45e32d1e6fa2
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C34H34O20/c1-10-22(41)26(45)28(47)33(50-10)49-9-20-24(43)27(46)31(53-32(48)12-5-17(39)23(42)18(40)6-12)34(52-20)54-30-25(44)21-16(38)7-13(35)8-19(21)51-29(30)11-2-3-14(36)15(37)4-11/h2-8,10,20,22,24,26-28,31,33-43,45-47H,9H2,1H3/t10-,20+,22-,24+,26+,27-,28-,31+,33+,34-/m0/s1
• InChI Key: WNNLVRNEJVFNSP-BHOOHHKSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₄O₂₀
• Molecular Weight: 762.60 g/mol
• Exact Mass: 762.16434347 g/mol
• Topological Polar Surface Area (TPSA): 332.00 Ų
• XlogP: -0.10

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
CHEMBL1951	P21397	Monoamine oxidase A	99.83%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.74%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	98.78%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.28%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.49%	86.33%
CHEMBL2581	P07339	Cathepsin D	97.28%	98.95%
CHEMBL3194	P02766	Transthyretin	95.03%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.95%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.59%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	92.58%	94.73%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.89%	83.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	91.75%	80.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.73%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.18%	81.11%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	89.01%	94.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.01%	99.15%
CHEMBL4208	P20618	Proteasome component C5	87.77%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.69%	95.78%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.37%	95.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.24%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.44%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.34%	94.80%

Plants that contains it

• Strychnos henningsii

Cross-Links

• PubChem: 163106439
• LOTUS: LTS0070629
• wikiData: Q104995059