(3S)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)-5-oxoheptane-3-sulfonic acid
| Internal ID | a6084eef-fdbc-4e5e-bea1-1affd7063d7f |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | (3S)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)-5-oxoheptane-3-sulfonic acid |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)O)CCC(CC(=O)CCC2=CC(=C(C(=C2)OC)O)O)S(=O)(=O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)O)CC[C@@H](CC(=O)CCC2=CC(=C(C(=C2)OC)O)O)S(=O)(=O)O |
| InChI | InChI=1S/C21H26O10S/c1-30-18-9-12(7-16(23)20(18)25)3-5-14(22)11-15(32(27,28)29)6-4-13-8-17(24)21(26)19(10-13)31-2/h7-10,15,23-26H,3-6,11H2,1-2H3,(H,27,28,29)/t15-/m0/s1 |
| InChI Key | ZKNBKMKBFDAWTE-HNNXBMFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O10S |
| Molecular Weight | 470.50 g/mol |
| Exact Mass | 470.12466820 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.14% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.53% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.56% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.24% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.21% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.77% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.72% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.46% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.15% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.44% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.95% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.15% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.10% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.95% | 94.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.64% | 93.18% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.40% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.29% | 90.20% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.60% | 92.94% |
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 | 162869127 |
| LOTUS | LTS0225527 |
| wikiData | Q105378589 |