Petunidin 3-O-[6-O-(4-O-(E)-p-coumaroyl-O-alpha-rhamnopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside
Internal ID | 52fe1f48-6437-4b06-a105-30b64a46f867 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides |
IUPAC Name | [(3R,4R,6R)-6-[[(3S,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)O)O)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O |
SMILES (Isomeric) | CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)O)O)O)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O |
InChI | InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16?,27?,28?,31-,32-,33+,34?,35-,36?,37?,38?,39+,41-,42-,43-/m1/s1 |
InChI Key | BXEZTCOKOLHMKY-ABWSONMJSA-O |
Popularity | 0 references in papers |
Molecular Formula | C43H49O23+ |
Molecular Weight | 933.80 g/mol |
Exact Mass | 933.26646281 g/mol |
Topological Polar Surface Area (TPSA) | 355.00 Ų |
XlogP | 0.00 |
Petunidin 3-O-[6-O-(4-O-(E)-p-coumaroyl-O-alpha-rhamnopyranosyl)-beta-glucopyranoside]-5-O-beta-glucopyranoside |
LMPK12010362 |
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 | 99.70% | 91.11% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.01% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.49% | 89.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.33% | 96.00% |
CHEMBL3194 | P02766 | Transthyretin | 95.21% | 90.71% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.57% | 99.17% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.51% | 97.36% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.44% | 95.56% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.15% | 92.94% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.92% | 89.62% |
CHEMBL2581 | P07339 | Cathepsin D | 89.21% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.00% | 85.14% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.75% | 94.73% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.39% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.72% | 97.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.29% | 94.00% |
CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.74% | 97.31% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.38% | 99.15% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.47% | 95.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.68% | 92.62% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.94% | 90.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.66% | 86.92% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.10% | 91.71% |
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.
Solanum tuberosum |
PubChem | 44256967 |
LOTUS | LTS0179906 |
wikiData | Q104947899 |