Squalestatin S4
| Internal ID | 464346e8-fc95-4eab-9197-166e43ba347d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (1S,3S,4S,5R,6R,7R)-1-(4-acetamido-5-methyl-3-methylidene-6-phenylhexyl)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
| SMILES (Canonical) | CCC(C)CC(C)C=CC(=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)NC(=O)C)O |
| SMILES (Isomeric) | CC[C@H](C)C[C@H](C)/C=C/C(=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(C(C)CC3=CC=CC=C3)NC(=O)C)O |
| InChI | InChI=1S/C35H47NO13/c1-7-19(2)17-20(3)13-14-25(38)47-28-27(39)33(48-29(30(40)41)34(46,31(42)43)35(28,49-33)32(44)45)16-15-21(4)26(36-23(6)37)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,39,46H,4,7,15-18H2,1-3,5-6H3,(H,36,37)(H,40,41)(H,42,43)(H,44,45)/b14-13+/t19-,20+,22?,26?,27+,28+,29+,33-,34+,35-/m0/s1 |
| InChI Key | YGDFWLVAOLEXCM-IWTASNIASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H47NO13 |
| Molecular Weight | 689.70 g/mol |
| Exact Mass | 689.30474055 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7682 | 76.82% |
| Caco-2 | - | 0.8620 | 86.20% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5598 | 55.98% |
| OATP2B1 inhibitior | + | 0.5681 | 56.81% |
| OATP1B1 inhibitior | + | 0.8170 | 81.70% |
| OATP1B3 inhibitior | + | 0.8505 | 85.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.8312 | 83.12% |
| P-glycoprotein inhibitior | + | 0.7427 | 74.27% |
| P-glycoprotein substrate | + | 0.7476 | 74.76% |
| CYP3A4 substrate | + | 0.6954 | 69.54% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8844 | 88.44% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6698 | 66.98% |
| CYP2C19 inhibition | - | 0.6467 | 64.67% |
| CYP2D6 inhibition | - | 0.9025 | 90.25% |
| CYP1A2 inhibition | - | 0.7901 | 79.01% |
| CYP2C8 inhibition | + | 0.7854 | 78.54% |
| CYP inhibitory promiscuity | - | 0.6358 | 63.58% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5701 | 57.01% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9179 | 91.79% |
| Skin irritation | - | 0.7012 | 70.12% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4472 | 44.72% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8363 | 83.63% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6712 | 67.12% |
| Acute Oral Toxicity (c) | III | 0.4888 | 48.88% |
| Estrogen receptor binding | + | 0.8067 | 80.67% |
| Androgen receptor binding | + | 0.7319 | 73.19% |
| Thyroid receptor binding | + | 0.6044 | 60.44% |
| Glucocorticoid receptor binding | + | 0.7675 | 76.75% |
| Aromatase binding | + | 0.6294 | 62.94% |
| PPAR gamma | + | 0.7309 | 73.09% |
| Honey bee toxicity | - | 0.6920 | 69.20% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 | 99.80% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.09% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.68% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.06% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.12% | 95.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.96% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.76% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.75% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.70% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.09% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.53% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.83% | 94.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.17% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.01% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.84% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.41% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.94% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.65% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.03% | 96.00% |
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.
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| There are no matching plants. |
| PubChem | 139584934 |
| LOTUS | LTS0005480 |
| wikiData | Q77378546 |