3-[3-[3,5-Dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Details

• Internal ID: 46f1d21d-8777-4304-ada6-180a3e613cdf
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• 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)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): 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)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C38H48O24/c1-11-21(44)26(49)29(52)35(56-11)55-10-19-23(46)27(50)34(62-37-30(53)32(24(47)18(8-39)58-37)60-36-28(51)22(45)16(43)9-54-36)38(59-19)61-33-25(48)20-15(42)6-14(41)7-17(20)57-31(33)12-2-4-13(40)5-3-12/h2-7,11,16,18-19,21-24,26-30,32,34-47,49-53H,8-10H2,1H3
• InChI Key: YVOFYSHGMZABBC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₈O₂₄
• Molecular Weight: 888.80 g/mol
• Exact Mass: 888.25355239 g/mol
• Topological Polar Surface Area (TPSA): 383.00 Ų
• XlogP: -4.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.77%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.49%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.17%	89.00%
CHEMBL2581	P07339	Cathepsin D	98.15%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.54%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.57%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.39%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.83%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.48%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.13%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	88.37%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.79%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.40%	86.92%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.17%	95.83%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.71%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.55%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.44%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.75%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	84.27%	95.93%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.77%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.43%	95.78%
CHEMBL4208	P20618	Proteasome component C5	82.97%	90.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.36%	80.33%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.81%	92.78%

Plants that contains it

• Styphnolobium japonicum

Cross-Links

• PubChem: 162932902
• LOTUS: LTS0151138
• wikiData: Q105365721