(2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 3cc13b15-8eff-420a-8b0b-8e3cb159a91e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
• IUPAC Name: (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)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)O)OC(=O)C=CC6=CC=C(C=C6)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O
• InChI: InChI=1S/C38H36O21/c1-52-22-9-15(10-23(53-2)26(22)43)20-13-19(41)25-18(40)11-17(12-21(25)55-20)54-37-34(30(47)28(45)31(57-37)35(48)49)59-38-33(29(46)27(44)32(58-38)36(50)51)56-24(42)8-5-14-3-6-16(39)7-4-14/h3-13,27-34,37-40,43-47H,1-2H3,(H,48,49)(H,50,51)/b8-5+/t27-,28-,29-,30-,31-,32-,33+,34+,37+,38-/m0/s1
• InChI Key: NBUOZEVVFWDVHF-CEDMXDAFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₃₆O₂₁
• Molecular Weight: 828.70 g/mol
• Exact Mass: 828.17490815 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: 2.00

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	99.31%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.19%	91.49%
CHEMBL3194	P02766	Transthyretin	98.14%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.04%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.34%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.63%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.78%	96.00%
CHEMBL2581	P07339	Cathepsin D	89.81%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.32%	85.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.25%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.56%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.42%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.55%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.37%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.93%	95.50%
CHEMBL4208	P20618	Proteasome component C5	83.92%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	83.75%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.05%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.48%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.98%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.17%	91.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.94%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.07%	93.99%

Plants that contains it

• Medicago sativa
• Medicago truncatula

Cross-Links

• PubChem: 101147711
• LOTUS: LTS0143572
• wikiData: Q105177000