(2S)-7-[(2S,3S,4S,5S,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
| Internal ID | 75e07ddc-7a23-46ac-a2d9-ccc27de23b3a |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | (2S)-7-[(2S,3S,4S,5S,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O14/c1-12-20(32)19-16(31)8-17(14-4-6-15(38-3)7-5-14)41-25(19)13(2)24(12)43-27-23(35)22(34)21(33)18(42-27)9-39-28-26(36)29(37,10-30)11-40-28/h4-7,17-18,21-23,26-28,30,32-37H,8-11H2,1-3H3/t17-,18+,21+,22-,23-,26+,27-,28+,29-/m0/s1 |
| InChI Key | SBEVOVWWSQLCJK-NGAZGMADSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H36O14 |
| Molecular Weight | 608.60 g/mol |
| Exact Mass | 608.21050582 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (2S)-7-[(2S,3S,4S,5S,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/abac50a0-868a-11ee-ac64-2f67509fc48a.jpg "2D Structure of (2S)-7-[(2S,3S,4S,5S,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one")
| 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 | 99.30% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.93% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.18% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.63% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.07% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.26% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.44% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.64% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.98% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.20% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.56% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.24% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.60% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.51% | 97.36% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.59% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.80% | 95.93% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.99% | 93.18% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.74% | 94.73% |
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.
| Miconia traillii |
| Rhododendron simsii |
| PubChem | 162892125 |
| LOTUS | LTS0096970 |
| wikiData | Q105249371 |