3-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2S)-5-hydroxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Internal ID | bac1ee23-e1f7-49c4-b30f-8331cb0606d8 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | 3-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[(2S)-5-hydroxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)COC(=O)CC(=O)O)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]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)COC(=O)CC(=O)O)O)O)O)O)O |
InChI | InChI=1S/C36H44O22/c1-12-25(43)28(46)31(49)34(52-12)58-33-30(48)27(45)21(11-51-23(42)9-22(40)41)57-36(33)54-15-6-16(38)24-17(39)8-18(55-19(24)7-15)13-2-4-14(5-3-13)53-35-32(50)29(47)26(44)20(10-37)56-35/h2-7,12,18,20-21,25-38,43-50H,8-11H2,1H3,(H,40,41)/t12-,18-,20+,21+,25-,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36+/m0/s1 |
InChI Key | DTHRRSUUYZGFHR-BPDCQJGPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H44O22 |
Molecular Weight | 828.70 g/mol |
Exact Mass | 828.23242303 g/mol |
Topological Polar Surface Area (TPSA) | 348.00 Ų |
XlogP | -2.60 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
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% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.63% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 95.90% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.75% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.90% | 89.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.49% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.09% | 86.33% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.55% | 99.15% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 91.38% | 97.53% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.08% | 85.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.14% | 95.56% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.99% | 97.36% |
CHEMBL4208 | P20618 | Proteasome component C5 | 88.24% | 90.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.47% | 94.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.20% | 86.92% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.12% | 96.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.66% | 95.89% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.37% | 94.73% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.29% | 99.23% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.07% | 92.50% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 84.11% | 95.93% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.45% | 96.21% |
CHEMBL220 | P22303 | Acetylcholinesterase | 83.22% | 94.45% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.47% | 85.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.85% | 91.19% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.65% | 94.80% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.41% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Citrus maxima |
PubChem | 162801287 |
LOTUS | LTS0129645 |
wikiData | Q104988788 |