3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3,4-dihydroxy-5-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Details

• Internal ID: 9f7ad09e-302c-4aa6-bb97-d702c2f2978d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides
• IUPAC Name: 3-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3,4-dihydroxy-5-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES (Canonical): C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)COC(=O)CC(=O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)COC(=O)CC(=O)O)O)O)O)O)O
• InChI: InChI=1S/C29H30O17/c30-11-3-1-10(2-4-11)16-6-14(33)20-12(31)5-13(32)21(26(20)44-16)27-28(46-29-25(41)22(38)15(34)8-43-29)24(40)23(39)17(45-27)9-42-19(37)7-18(35)36/h1-6,15,17,22-25,27-32,34,38-41H,7-9H2,(H,35,36)/t15-,17-,22-,23-,24+,25-,27+,28-,29-/m1/s1
• InChI Key: QCKLWMZDBAKXMG-DLZIFNNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₀O₁₇
• Molecular Weight: 650.50 g/mol
• Exact Mass: 650.14829948 g/mol
• Topological Polar Surface Area (TPSA): 279.00 Ų
• XlogP: -1.60

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	99.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.33%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.14%	89.00%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	92.79%	89.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.50%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.71%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.52%	85.14%
CHEMBL308	P06493	Cyclin-dependent kinase 1	89.67%	91.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.71%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.78%	86.33%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	86.71%	80.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.22%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.15%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	86.02%	91.49%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.79%	95.83%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.70%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	83.13%	91.19%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.85%	95.17%
CHEMBL5255	O00206	Toll-like receptor 4	82.26%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	82.18%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.22%	99.23%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.86%	86.92%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.37%	95.64%

Plants that contains it

• Beta vulgaris

Cross-Links

• PubChem: 163042692
• LOTUS: LTS0125328
• wikiData: Q105218265