Squalestatin X1
| Internal ID | ea636678-4a7b-4417-85ab-0c008f08ac55 |
| 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]-4,7-dihydroxy-6-[(E)-4-methyloct-2-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H44O14/c1-6-7-11-19(2)14-15-24(36)46-27-26(37)32(47-28(29(38)39)33(44,30(40)41)34(27,48-32)31(42)43)17-16-20(3)25(45-22(5)35)21(4)18-23-12-9-8-10-13-23/h8-10,12-15,19,21,25-28,37,44H,3,6-7,11,16-18H2,1-2,4-5H3,(H,38,39)(H,40,41)(H,42,43)/b15-14+/t19?,21-,25-,26-,27-,28-,32+,33-,34+/m1/s1 |
| InChI Key | FISMDHMMGPGKKO-PCHOQMDKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H44O14 |
| Molecular Weight | 676.70 g/mol |
| Exact Mass | 676.27310607 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8336 | 83.36% |
| Caco-2 | - | 0.8555 | 85.55% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6786 | 67.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8309 | 83.09% |
| OATP1B3 inhibitior | - | 0.3817 | 38.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8412 | 84.12% |
| P-glycoprotein inhibitior | + | 0.7559 | 75.59% |
| P-glycoprotein substrate | + | 0.7223 | 72.23% |
| CYP3A4 substrate | + | 0.6988 | 69.88% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8937 | 89.37% |
| CYP3A4 inhibition | + | 0.5230 | 52.30% |
| CYP2C9 inhibition | - | 0.6716 | 67.16% |
| CYP2C19 inhibition | - | 0.6520 | 65.20% |
| CYP2D6 inhibition | - | 0.9120 | 91.20% |
| CYP1A2 inhibition | - | 0.7573 | 75.73% |
| CYP2C8 inhibition | + | 0.7984 | 79.84% |
| CYP inhibitory promiscuity | - | 0.7929 | 79.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6135 | 61.35% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9151 | 91.51% |
| Skin irritation | - | 0.5788 | 57.88% |
| Skin corrosion | - | 0.9083 | 90.83% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5237 | 52.37% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5058 | 50.58% |
| skin sensitisation | - | 0.8356 | 83.56% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7128 | 71.28% |
| Acute Oral Toxicity (c) | III | 0.3258 | 32.58% |
| Estrogen receptor binding | + | 0.8146 | 81.46% |
| Androgen receptor binding | + | 0.7290 | 72.90% |
| Thyroid receptor binding | + | 0.5975 | 59.75% |
| Glucocorticoid receptor binding | + | 0.7581 | 75.81% |
| Aromatase binding | + | 0.6282 | 62.82% |
| PPAR gamma | + | 0.7096 | 70.96% |
| Honey bee toxicity | - | 0.7610 | 76.10% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 99.47% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 96.51% | 94.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.36% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.88% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 92.15% | 91.81% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.10% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.59% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.37% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.84% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.77% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.90% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.85% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.88% | 91.19% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.40% | 97.64% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.99% | 97.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.90% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.45% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.97% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.05% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.83% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.58% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.03% | 97.14% |
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.
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| There are no matching plants. |
| PubChem | 139588039 |
| LOTUS | LTS0225439 |
| wikiData | Q104995847 |