2-[4-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | 92807b36-1a66-44c0-9b2e-8ed5535266e6 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | 2-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)OC5C(C(C(C(O5)CO)O)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)OC5C(C(C(C(O5)CO)O)O)O)O |
| InChI | InChI=1S/C33H36O16/c1-43-21-6-14(4-5-17(21)36)28(39)25(12-34)48-32-23(44-2)7-15(8-24(32)45-3)20-11-19(38)27-18(37)9-16(10-22(27)47-20)46-33-31(42)30(41)29(40)26(13-35)49-33/h4-11,25-26,28-31,33-37,39-42H,12-13H2,1-3H3 |
| InChI Key | LAITWLZASKJXLZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H36O16 |
| Molecular Weight | 688.60 g/mol |
| Exact Mass | 688.20033506 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of 2-[4-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/9c412ce0-8655-11ee-bf2c-99cdca658334.jpg "2D Structure of 2-[4-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.30% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.93% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.31% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.06% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.59% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.56% | 94.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.80% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.40% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.46% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.97% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.14% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.82% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.79% | 96.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.26% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.67% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.55% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.55% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.85% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.43% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.06% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.80% | 89.62% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.23% | 100.00% |
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.
| Hyparrhenia hirta |
| PubChem | 162871666 |
| LOTUS | LTS0101669 |
| wikiData | Q105148671 |