6-[2-Carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 4b36c238-57a2-47eb-8d1a-1e2f8d9042ef
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
• IUPAC Name: 6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O)O)O
• InChI: InChI=1S/C43H42O26/c1-61-22-10-15(5-8-18(22)45)21-13-20(47)25-19(46)11-17(12-23(25)63-21)62-42-36(29(52)28(51)34(67-42)39(57)58)69-43-37(64-24(48)9-4-14-2-6-16(44)7-3-14)32(31(54)35(68-43)40(59)60)65-41-30(53)26(49)27(50)33(66-41)38(55)56/h2-13,26-37,41-46,49-54H,1H3,(H,55,56)(H,57,58)(H,59,60)
• InChI Key: VMRUELIQBFPWSB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₂O₂₆
• Molecular Weight: 974.80 g/mol
• Exact Mass: 974.19643144 g/mol
• Topological Polar Surface Area (TPSA): 411.00 Ų
• XlogP: 0.70

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	99.26%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.11%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.82%	89.00%
CHEMBL3194	P02766	Transthyretin	97.48%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.41%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.59%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.86%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.18%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.98%	95.50%
CHEMBL242	Q92731	Estrogen receptor beta	89.76%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.56%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.56%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.33%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.19%	97.36%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.33%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.07%	91.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.11%	95.78%
CHEMBL3438	Q05513	Protein kinase C zeta	85.11%	88.48%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.09%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.87%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.55%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.48%	95.89%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	80.53%	95.48%
CHEMBL3401	O75469	Pregnane X receptor	80.30%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	80.22%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.22%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.14%	94.08%

Plants that contains it

• Medicago truncatula

Cross-Links

• PubChem: 162903781
• LOTUS: LTS0128452
• wikiData: Q105289220