3-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Details

• Internal ID: 25054cf4-c260-4376-8b5a-f4f02b7af5e4
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)COC(=O)CC(=O)O)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)O)O)COC(=O)CC(=O)O)O)O)O)O)O
• InChI: InChI=1S/C30H34O17/c1-11-23(37)25(39)27(41)29(43-11)47-28-26(40)24(38)19(10-42-21(36)9-20(34)35)46-30(28)44-14-6-15(32)22-16(33)8-17(45-18(22)7-14)12-2-4-13(31)5-3-12/h2-7,11,17,19,23-32,37-41H,8-10H2,1H3,(H,34,35)/t11-,17-,19+,23-,24+,25+,26-,27+,28+,29-,30+/m0/s1
• InChI Key: YCOQCRMFNLZUCL-PGGWDMDASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₁₇
• Molecular Weight: 666.60 g/mol
• Exact Mass: 666.17959961 g/mol
• Topological Polar Surface Area (TPSA): 268.00 Ų
• XlogP: -0.80

Synonyms

• DTXSID101314998
• 139934-59-1

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	99.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.01%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.72%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.59%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.73%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.24%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.53%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.47%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.63%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	87.28%	94.73%
CHEMBL4208	P20618	Proteasome component C5	87.13%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.11%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.95%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	86.94%	92.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	86.42%	97.53%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.17%	99.23%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	86.03%	85.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.77%	90.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.83%	94.80%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.46%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.67%	95.64%

Plants that contains it

• Citrus × aurantium
• Citrus latipes
• Citrus maxima

Cross-Links

• PubChem: 101711437
• LOTUS: LTS0061942
• wikiData: Q104391575