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

Details

• Internal ID: f7424ef8-decf-4b38-ac88-7090177c487e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC(=O)C=CC4=CC(=C(C=C4)O)O)CO)OCCC5=CC(=C(C=C5)O)O)O)C)O)O)O)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]([C@@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3OC(=O)/C=C/C4=CC(=C(C=C4)O)O)CO)OCCC5=CC(=C(C=C5)O)O)O)C)O)O)O)O)O
• InChI: InChI=1S/C35H46O19/c1-14-24(42)26(44)28(46)34(49-14)54-32-27(45)25(43)15(2)50-35(32)53-31-29(47)33(48-10-9-17-4-7-19(38)21(40)12-17)51-22(13-36)30(31)52-23(41)8-5-16-3-6-18(37)20(39)11-16/h3-8,11-12,14-15,22,24-40,42-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-/m0/s1
• InChI Key: BHIVONXIYZYGEJ-NTQYHSIGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₉
• Molecular Weight: 770.70 g/mol
• Exact Mass: 770.26332923 g/mol
• Topological Polar Surface Area (TPSA): 304.00 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	99.71%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.25%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	96.79%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.60%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.49%	96.09%
CHEMBL3194	P02766	Transthyretin	93.43%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	93.21%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.61%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.47%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.89%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.85%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.86%	97.36%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.36%	80.78%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.61%	96.37%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.57%	91.71%

Plants that contains it

• Phlomis armeniaca
• Phlomis linearis

Cross-Links

• PubChem: 101533037
• LOTUS: LTS0276288
• wikiData: Q104935992