Pelargonidin 3-O-glucosyl-rutinoside
Internal ID | 6fd03861-6ec9-4e03-a1c9-fcf6e5dc7e07 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
IUPAC Name | (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](C(O6)CO)O)O)O)O)O)O)O)O |
InChI | InChI=1S/C33H40O19/c1-11-21(38)24(41)27(44)31(47-11)46-10-20-23(40)26(43)30(52-32-28(45)25(42)22(39)19(9-34)50-32)33(51-20)49-18-8-15-16(37)6-14(36)7-17(15)48-29(18)12-2-4-13(35)5-3-12/h2-8,11,19-28,30-34,38-45H,9-10H2,1H3,(H2-,35,36,37)/p+1/t11-,19?,20+,21-,22+,23+,24+,25-,26-,27+,28+,30+,31+,32-,33+/m0/s1 |
InChI Key | YGSWCXGIDLPEGH-HVZHPKBVSA-O |
Popularity | 0 references in papers |
Molecular Formula | C33H41O19+ |
Molecular Weight | 741.70 g/mol |
Exact Mass | 741.22420407 g/mol |
Topological Polar Surface Area (TPSA) | 299.00 Ų |
XlogP | 0.00 |
Pelargonidin 3-(2glu glucosylrutinoside) |
CHEBI:180781 |
DTXSID301341474 |
Pelargonidin 3-glucosyl-rutinoside |
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
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 | 99.32% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.17% | 91.49% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.54% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 94.76% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.57% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.01% | 94.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.97% | 96.09% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 92.03% | 98.35% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.52% | 97.36% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.47% | 95.78% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.30% | 94.75% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.50% | 99.17% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.82% | 99.15% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 86.66% | 95.93% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.18% | 94.73% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.07% | 92.94% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.39% | 93.10% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.40% | 95.83% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.29% | 86.92% |
CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 82.27% | 96.69% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.58% | 95.89% |
CHEMBL3194 | P02766 | Transthyretin | 80.41% | 90.71% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.23% | 91.71% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.10% | 95.56% |
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.
Rubus idaeus |
PubChem | 131751479 |
LOTUS | LTS0156209 |
wikiData | Q104392047 |