(2S,3S,4S,5R,6S)-6-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 430fb77d-0e3f-4b40-99ad-8991662ee3b5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-2-yl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)O)C(=O)O)O)O)C(=O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)O)C(=O)O)O)O)C(=O)O)O)O)O
• InChI: InChI=1S/C43H42O27/c1-62-22-8-13(2-5-16(22)44)3-7-24(48)66-36-30(53)28(51)35(40(60)61)69-43(36)70-37-31(54)29(52)34(39(58)59)68-42(37)63-15-10-18(46)25-19(47)12-21(64-23(25)11-15)14-4-6-20(17(45)9-14)65-41-32(55)26(49)27(50)33(67-41)38(56)57/h2-12,26-37,41-46,49-55H,1H3,(H,56,57)(H,58,59)(H,60,61)/b7-3+/t26-,27-,28-,29-,30-,31-,32+,33-,34-,35-,36+,37+,41+,42+,43-/m0/s1
• InChI Key: SPAFPIYZLSWKDV-DQFLPRRMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₂O₂₇
• Molecular Weight: 990.80 g/mol
• Exact Mass: 990.19134606 g/mol
• Topological Polar Surface Area (TPSA): 431.00 Ų
• XlogP: 0.10

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
CHEMBL1951	P21397	Monoamine oxidase A	99.59%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.93%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.43%	89.00%
CHEMBL3194	P02766	Transthyretin	98.09%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.97%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.02%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.83%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.81%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.41%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.26%	94.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.59%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.43%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.34%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.88%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.82%	97.36%
CHEMBL2581	P07339	Cathepsin D	88.53%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.10%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.22%	81.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.69%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.56%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.67%	83.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.96%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	81.50%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.88%	99.23%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.52%	87.67%
CHEMBL340	P08684	Cytochrome P450 3A4	80.36%	91.19%

Plants that contains it

• Medicago sativa

Cross-Links

• PubChem: 15478943
• LOTUS: LTS0121229
• wikiData: Q105257312