Cyanidin 3-O-[2''-O-(xylosyl) glucoside] 5-O-(6'''-O-malonyl) glucoside
Internal ID | 9b6d1f35-9140-40bb-ad11-6a591532b1b3 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides |
IUPAC Name | 3-[[(3S,5S,6S)-6-[3-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-7-hydroxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
SMILES (Canonical) | C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)CO)O)O)O)O)O |
SMILES (Isomeric) | C1[C@H]([C@H](C([C@@H](O1)O[C@@H]2[C@@H](OC([C@H](C2O)O)CO)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@H](C([C@@H](C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O |
InChI | InChI=1S/C35H40O23/c36-8-20-25(45)28(48)32(58-33-29(49)24(44)16(40)9-52-33)35(56-20)55-19-6-13-17(53-31(19)11-1-2-14(38)15(39)3-11)4-12(37)5-18(13)54-34-30(50)27(47)26(46)21(57-34)10-51-23(43)7-22(41)42/h1-6,16,20-21,24-30,32-36,40,44-50H,7-10H2,(H3-,37,38,39,41,42)/p+1/t16-,20?,21?,24-,25-,26-,27?,28?,29?,30+,32+,33+,34-,35-/m1/s1 |
InChI Key | CVAUKYVPQCYVDV-CMOQLXPBSA-O |
Popularity | 0 references in papers |
Molecular Formula | C35H41O23+ |
Molecular Weight | 829.70 g/mol |
Exact Mass | 829.20386255 g/mol |
Topological Polar Surface Area (TPSA) | 363.00 Ų |
XlogP | 0.00 |
LMPK12010194 |
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 | 99.69% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 96.69% | 91.49% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.59% | 99.15% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.09% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 91.57% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.71% | 99.17% |
CHEMBL220 | P22303 | Acetylcholinesterase | 90.26% | 94.45% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.94% | 95.83% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.87% | 85.14% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.59% | 96.00% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.40% | 83.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.35% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.32% | 94.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.26% | 97.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.76% | 96.61% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 84.88% | 95.93% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.13% | 94.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.00% | 92.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.33% | 95.56% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.91% | 82.50% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.52% | 86.92% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.53% | 91.19% |
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.
Arabidopsis thaliana |
PubChem | 44256799 |
LOTUS | LTS0231812 |
wikiData | Q23449332 |