3-[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Details

• Internal ID: 1411788e-f688-4353-a2a4-ff87bf0c7ce5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)OC6C(C(C(CO6)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)OC6C(C(C(CO6)O)O)O)O)O
• InChI: InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1-4H3
• InChI Key: OCZZCFAOOWZSRX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₈O₁₉
• Molecular Weight: 808.80 g/mol
• Exact Mass: 808.27897930 g/mol
• Topological Polar Surface Area (TPSA): 293.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.93%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.86%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.11%	94.00%
CHEMBL2581	P07339	Cathepsin D	96.30%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.87%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.01%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.98%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.35%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.83%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.77%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.51%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.32%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.69%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.51%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.74%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.23%	92.94%
CHEMBL4208	P20618	Proteasome component C5	87.73%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.08%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.75%	96.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.68%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.13%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	81.69%	94.75%

Plants that contains it

• Epimedium sagittatum
• Vancouveria hexandra

Cross-Links

• PubChem: 13916058
• LOTUS: LTS0161786
• wikiData: Q105189676