Squalestatin W2
| Internal ID | ec43bf62-cabe-4101-abd1-dbd500d69446 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (1S,3S,4S,5R,6R,7R)-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-6-(3-hydroxy-6-methyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H44O14/c1-5-17(2)11-12-21(33)16-22(34)44-25-24(36)30(14-13-18(3)23(35)19(4)15-20-9-7-6-8-10-20)45-26(27(37)38)31(43,28(39)40)32(25,46-30)29(41)42/h6-10,17,19,21,23-26,33,35-36,43H,3,5,11-16H2,1-2,4H3,(H,37,38)(H,39,40)(H,41,42)/t17?,19-,21?,23-,24-,25-,26-,30+,31-,32+/m1/s1 |
| InChI Key | OYYGXDWMZJCPRE-GEWPLKJWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H44O14 |
| Molecular Weight | 652.70 g/mol |
| Exact Mass | 652.27310607 g/mol |
| Topological Polar Surface Area (TPSA) | 238.00 Ų |
| XlogP | 2.70 |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.33% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.25% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.92% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.18% | 96.61% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.47% | 94.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.40% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.74% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.56% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.01% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.87% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.06% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.65% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.60% | 95.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.29% | 97.14% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.92% | 94.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.84% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.03% | 96.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.02% | 82.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.01% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.05% | 85.14% |
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.
| There are no matching plants. |
| PubChem | 139586282 |
| LOTUS | LTS0102488 |
| wikiData | Q77502981 |