2-[[(E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-7-chloro-5,9-dihydroxynona-3,6-dien-2-yl]-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoyl]amino]ethanesulfonic acid
| Internal ID | 4f6c988d-54c2-4ce8-b437-b1c31d819409 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | 2-[[(E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-7-chloro-5,9-dihydroxynona-3,6-dien-2-yl]-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoyl]amino]ethanesulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H41ClN2O6S/c1-18(8-10-22(30)17-20(26)11-15-29)23-6-4-13-25(23)12-3-5-21(28-25)9-7-19(2)24(31)27-14-16-35(32,33)34/h7-8,10,17-18,21-23,28-30H,3-6,9,11-16H2,1-2H3,(H,27,31)(H,32,33,34)/b10-8+,19-7+,20-17-/t18-,21+,22+,23+,25+/m0/s1 |
| InChI Key | DPTYZUYLNUDZOR-VOXYKYCVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H41ClN2O6S |
| Molecular Weight | 533.10 g/mol |
| Exact Mass | 532.2373859 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 2-[[(E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-7-chloro-5,9-dihydroxynona-3,6-dien-2-yl]-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoyl]amino]ethanesulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ea536550-8687-11ee-9a98-6d483c050538.jpg "2D Structure of 2-[[(E)-4-[(4R,5S,7R)-4-[(2S,3E,5R,6Z)-7-chloro-5,9-dihydroxynona-3,6-dien-2-yl]-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoyl]amino]ethanesulfonic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7930 | 79.30% |
| Caco-2 | - | 0.8397 | 83.97% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5271 | 52.71% |
| OATP2B1 inhibitior | - | 0.5690 | 56.90% |
| OATP1B1 inhibitior | + | 0.8553 | 85.53% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7276 | 72.76% |
| BSEP inhibitior | + | 0.5931 | 59.31% |
| P-glycoprotein inhibitior | + | 0.6030 | 60.30% |
| P-glycoprotein substrate | + | 0.7408 | 74.08% |
| CYP3A4 substrate | + | 0.6870 | 68.70% |
| CYP2C9 substrate | - | 0.8043 | 80.43% |
| CYP2D6 substrate | - | 0.8442 | 84.42% |
| CYP3A4 inhibition | - | 0.8275 | 82.75% |
| CYP2C9 inhibition | - | 0.7515 | 75.15% |
| CYP2C19 inhibition | - | 0.6915 | 69.15% |
| CYP2D6 inhibition | - | 0.8591 | 85.91% |
| CYP1A2 inhibition | - | 0.7466 | 74.66% |
| CYP2C8 inhibition | + | 0.5161 | 51.61% |
| CYP inhibitory promiscuity | - | 0.8683 | 86.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.5850 | 58.50% |
| Eye corrosion | - | 0.9739 | 97.39% |
| Eye irritation | - | 0.9676 | 96.76% |
| Skin irritation | - | 0.7601 | 76.01% |
| Skin corrosion | - | 0.9000 | 90.00% |
| Ames mutagenesis | - | 0.5398 | 53.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4899 | 48.99% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5434 | 54.34% |
| skin sensitisation | - | 0.8181 | 81.81% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6361 | 63.61% |
| Acute Oral Toxicity (c) | III | 0.5785 | 57.85% |
| Estrogen receptor binding | + | 0.7868 | 78.68% |
| Androgen receptor binding | + | 0.6426 | 64.26% |
| Thyroid receptor binding | + | 0.5844 | 58.44% |
| Glucocorticoid receptor binding | + | 0.6550 | 65.50% |
| Aromatase binding | + | 0.5863 | 58.63% |
| PPAR gamma | + | 0.5292 | 52.92% |
| Honey bee toxicity | - | 0.7056 | 70.56% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7152 | 71.52% |
| Fish aquatic toxicity | + | 0.8217 | 82.17% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.21% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.44% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.81% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.65% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 95.61% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 95.11% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.77% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 93.69% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.22% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.04% | 97.29% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.77% | 94.75% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.68% | 85.31% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 91.58% | 95.69% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.01% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.99% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.82% | 96.77% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 89.05% | 95.34% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.86% | 95.83% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 87.14% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.43% | 91.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.13% | 90.08% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.96% | 96.61% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.34% | 99.18% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.29% | 95.71% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.02% | 96.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.38% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.14% | 94.66% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.50% | 98.59% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.43% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.40% | 93.10% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 82.70% | 96.28% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 82.52% | 95.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.50% | 89.92% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.46% | 96.90% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.41% | 95.93% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.29% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.45% | 93.03% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.38% | 89.67% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.13% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.11% | 91.24% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 80.93% | 95.52% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.75% | 89.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.61% | 95.56% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.18% | 80.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.10% | 97.50% |
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 | 10007265 |
| LOTUS | LTS0068034 |
| wikiData | Q104986713 |