(2R,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
| Internal ID | 1cf96f5f-1c79-422b-83f4-65dce190fd4e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-3-O-glycosides |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-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=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)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)O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21-,22-,23-,24+,26+,27+/m0/s1 |
| InChI Key | PLKUTZNSKRWCCA-NQWUONRPSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C27H31O16+ |
| Molecular Weight | 611.50 g/mol |
| Exact Mass | 611.16120990 g/mol |
| Topological Polar Surface Area (TPSA) | 260.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1fe77960-857a-11ee-b3a6-311e8b068330.jpg "2D Structure of (2R,3S,4S,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-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 | 99.58% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.08% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.10% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.99% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.52% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.56% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.69% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.64% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.60% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.53% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.17% | 92.94% |
| CHEMBL3194 | P02766 | Transthyretin | 87.07% | 90.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.80% | 83.57% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.45% | 89.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.34% | 95.93% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.94% | 95.78% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.71% | 97.31% |
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 exserta |
| Petunia reitzii |
| PubChem | 154497631 |
| LOTUS | LTS0049548 |
| wikiData | Q105210998 |