(2S)-7-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

Details

• Internal ID: 68744bdf-0c85-4750-b53b-9a39d9d92889
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: (2S)-7-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
• InChI: InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19-,21-,22+,23-,24-,25+,26-,27-,28+/m0/s1
• InChI Key: NLAWPKPYBMEWIR-VGQRFNKBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₁₄
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.19485575 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: -0.20

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	99.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.85%	97.09%
CHEMBL4208	P20618	Proteasome component C5	94.25%	90.00%
CHEMBL2581	P07339	Cathepsin D	94.16%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.71%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.17%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.09%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.17%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.93%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.45%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.35%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.58%	96.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.76%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.83%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.28%	99.17%
CHEMBL2243	O00519	Anandamide amidohydrolase	85.85%	97.53%
CHEMBL3401	O75469	Pregnane X receptor	85.55%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.78%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.19%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.83%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	80.72%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.72%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.72%	96.00%

Plants that contains it

• Citrus medica
• Citrus trifoliata

Cross-Links

• PubChem: 154497260
• LOTUS: LTS0017823
• wikiData: Q105181241