Squalestatin Y1
| Internal ID | ebbbe86a-45b6-4c8a-8870-a513d71708c6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-(4,6-dimethyloctanoyloxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
| SMILES (Canonical) | CCC(C)CC(C)CCC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)CC3=CC=CC=C3)OC(=O)C)O |
| SMILES (Isomeric) | CCC(C)CC(C)CCC(=O)O[C@@H]1[C@H]([C@]2(O[C@@H]([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)[C@H]([C@H](C)CC3=CC=CC=C3)OC(=O)C)O |
| InChI | InChI=1S/C35H48O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-12,19-20,22,26-29,38,45H,4,7,13-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/t19?,20?,22-,26-,27-,28-,29-,33+,34-,35+/m1/s1 |
| InChI Key | QGBYFOLYEPZFML-QZUFLENVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H48O14 |
| Molecular Weight | 692.70 g/mol |
| Exact Mass | 692.30440620 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 4.90 |
| 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 | 99.40% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.34% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.05% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.70% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.31% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.29% | 93.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.93% | 91.49% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.06% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.03% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.93% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.64% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.38% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.00% | 95.50% |
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 | 139585496 |
| LOTUS | LTS0212114 |
| wikiData | Q77423878 |