Petunidin 3-rutinoside-5-glucoside
| Internal ID | 99ca92b9-2858-465b-811e-9047609e5d8c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides |
| IUPAC Name | (2R,4S,5R)-2-[[(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]-6-methyloxane-3,4,5-triol |
| 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)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)O |
| InChI | InChI=1S/C34H42O21/c1-10-21(38)25(42)28(45)32(50-10)49-9-20-24(41)27(44)30(47)34(55-20)53-18-7-13-15(51-31(18)11-3-14(37)22(39)17(4-11)48-2)5-12(36)6-16(13)52-33-29(46)26(43)23(40)19(8-35)54-33/h3-7,10,19-21,23-30,32-35,38,40-47H,8-9H2,1-2H3,(H2-,36,37,39)/p+1/t10?,19?,20?,21-,23+,24+,25-,26-,27?,28?,29?,30?,32+,33+,34+/m0/s1 |
| InChI Key | MPTHMSBOMBFQPY-OAOJWDOOSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C34H43O21+ |
| Molecular Weight | 787.70 g/mol |
| Exact Mass | 787.22968338 g/mol |
| Topological Polar Surface Area (TPSA) | 329.00 Ų |
| XlogP | 0.00 |
| LMPK12010355 |
| 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 | 99.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.13% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.30% | 92.94% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.10% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.63% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.50% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.54% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.41% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.26% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.89% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.68% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.51% | 89.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.43% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.09% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.00% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.82% | 92.62% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 83.95% | 92.38% |
| CHEMBL3194 | P02766 | Transthyretin | 82.79% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.21% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.93% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.09% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.06% | 95.89% |
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.
| Petunia reitzii |
| PubChem | 44256960 |
| LOTUS | LTS0187160 |
| wikiData | Q105169734 |