1,2-Benzenediol, 3-methoxy-5-[tetrahydro-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2H-pyran-2-yl]-, (2alpha,4alpha,6alpha)-(-)-
| Internal ID | 610433eb-34f0-40f5-986e-2cc08e2f1a12 |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | 5-[(2S,4R,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)O)C2CC(CC(O2)CCC3=CC(=C(C=C3)O)OC)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)O)[C@@H]2C[C@@H](C[C@@H](O2)CCC3=CC(=C(C=C3)O)OC)O |
| InChI | InChI=1S/C21H26O7/c1-26-19-7-12(4-6-16(19)23)3-5-15-10-14(22)11-18(28-15)13-8-17(24)21(25)20(9-13)27-2/h4,6-9,14-15,18,22-25H,3,5,10-11H2,1-2H3/t14-,15+,18+/m1/s1 |
| InChI Key | YYPVGAJJYQQFMX-VKJFTORMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H26O7 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.70 |
| 1,2-Benzenediol, 3-methoxy-5-[tetrahydro-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2H-pyran-2-yl]-, (2alpha,4alpha,6alpha)-(-)- |
| DTXSID601104451 |
| (1s,3r,5s)-1,5-epoxy-1-(3,4-dihydroxy-5-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-ol |
![2D Structure of 1,2-Benzenediol, 3-methoxy-5-[tetrahydro-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2H-pyran-2-yl]-, (2alpha,4alpha,6alpha)-(-)-](https://plantaedb.com/storage/docs/compounds/2023/11/272816b0-82e1-11ee-b1c1-bf8eede92795.jpg "2D Structure of 1,2-Benzenediol, 3-methoxy-5-[tetrahydro-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2H-pyran-2-yl]-, (2alpha,4alpha,6alpha)-(-)-")
| 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 | 99.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.64% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.60% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.35% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.81% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.28% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.43% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.87% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.56% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.73% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.49% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.45% | 96.95% |
| CHEMBL3194 | P02766 | Transthyretin | 84.05% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.99% | 94.73% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.16% | 92.68% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.10% | 90.00% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.93% | 91.96% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.83% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.37% | 90.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.20% | 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.
| Zingiber officinale |
| PubChem | 101998845 |
| LOTUS | LTS0217733 |
| wikiData | Q105368843 |