Squalestatin V
| Internal ID | 1866c631-d0a0-4571-bc66-738f1e8df4ab |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (1S,3S,4S,5R,6R,7R)-1-[(E)-3,5-dimethyl-6-phenylhex-3-enyl]-4,7-dihydroxy-6-[(E)-4-hydroxy-4,6-dimethyloct-2-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H44O13/c1-6-19(2)18-30(5,42)14-13-23(34)44-25-24(35)31(15-12-20(3)16-21(4)17-22-10-8-7-9-11-22)45-26(27(36)37)32(43,28(38)39)33(25,46-31)29(40)41/h7-11,13-14,16,19,21,24-26,35,42-43H,6,12,15,17-18H2,1-5H3,(H,36,37)(H,38,39)(H,40,41)/b14-13+,20-16+/t19?,21?,24-,25-,26-,30?,31+,32-,33+/m1/s1 |
| InChI Key | CFPDXPJILKOANL-MSEFWFOLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H44O13 |
| Molecular Weight | 648.70 g/mol |
| Exact Mass | 648.27819145 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8746 | 87.46% |
| Caco-2 | - | 0.8497 | 84.97% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6560 | 65.60% |
| OATP2B1 inhibitior | - | 0.7167 | 71.67% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | - | 0.2312 | 23.12% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7621 | 76.21% |
| P-glycoprotein inhibitior | + | 0.7334 | 73.34% |
| P-glycoprotein substrate | + | 0.6013 | 60.13% |
| CYP3A4 substrate | + | 0.6901 | 69.01% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.8855 | 88.55% |
| CYP3A4 inhibition | + | 0.5817 | 58.17% |
| CYP2C9 inhibition | - | 0.7155 | 71.55% |
| CYP2C19 inhibition | - | 0.7307 | 73.07% |
| CYP2D6 inhibition | - | 0.9156 | 91.56% |
| CYP1A2 inhibition | - | 0.8411 | 84.11% |
| CYP2C8 inhibition | + | 0.7855 | 78.55% |
| CYP inhibitory promiscuity | - | 0.8622 | 86.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5765 | 57.65% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9221 | 92.21% |
| Skin irritation | - | 0.5440 | 54.40% |
| Skin corrosion | - | 0.9102 | 91.02% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4354 | 43.54% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8493 | 84.93% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6957 | 69.57% |
| Acute Oral Toxicity (c) | I | 0.3371 | 33.71% |
| Estrogen receptor binding | + | 0.7742 | 77.42% |
| Androgen receptor binding | + | 0.7237 | 72.37% |
| Thyroid receptor binding | + | 0.5858 | 58.58% |
| Glucocorticoid receptor binding | + | 0.7628 | 76.28% |
| Aromatase binding | + | 0.6174 | 61.74% |
| PPAR gamma | + | 0.7105 | 71.05% |
| Honey bee toxicity | - | 0.7410 | 74.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.59% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.82% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.03% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.92% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.93% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.69% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.13% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.90% | 97.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.89% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.48% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.12% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.95% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.59% | 91.19% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.94% | 94.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.54% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.50% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.31% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.25% | 97.21% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.27% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.48% | 91.07% |
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 | 139587733 |
| LOTUS | LTS0238349 |
| wikiData | Q77572915 |