[(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 0ee29fa4-1123-4502-8f88-70f4ea66fc13
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)OC5C(C(CO5)(CO)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](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O
• InChI: InChI=1S/C36H48O19/c1-17-29(54-35-32(45)36(46,15-38)16-50-35)26(42)27(43)34(51-17)55-31-28(44)33(49-11-10-19-5-8-22(47-2)21(40)12-19)52-24(14-37)30(31)53-25(41)9-6-18-4-7-20(39)23(13-18)48-3/h4-9,12-13,17,24,26-35,37-40,42-46H,10-11,14-16H2,1-3H3/b9-6+/t17-,24+,26-,27+,28+,29-,30+,31+,32-,33+,34-,35-,36+/m0/s1
• InChI Key: VAKFQUUZNDZEHP-NDZSRFFBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₈O₁₉
• Molecular Weight: 784.80 g/mol
• Exact Mass: 784.27897930 g/mol
• Topological Polar Surface Area (TPSA): 282.00 Ų
• XlogP: -1.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.70%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.44%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.70%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.25%	89.00%
CHEMBL4302	P08183	P-glycoprotein 1	94.18%	92.98%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.50%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.72%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.76%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.49%	99.17%
CHEMBL3194	P02766	Transthyretin	90.39%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.40%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.66%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.78%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.01%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.35%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.52%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.32%	98.95%
CHEMBL4208	P20618	Proteasome component C5	84.19%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.59%	91.19%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.21%	96.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.91%	94.33%
CHEMBL226	P30542	Adenosine A1 receptor	81.34%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.36%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	80.30%	94.73%

Plants that contains it

• Phlomis brunneogaleata

Cross-Links

• PubChem: 163195500
• LOTUS: LTS0118449
• wikiData: Q105282798