3-Cylcohexylpropanoic acid [(S)-2-(3,5-difluorophenyl)-1-((3S,9S,13S,15R,19S,22S)-15,19-Dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetraaza-tetracyclo[20.4.0.03,7.013,17] hexacos-9-ylcarbamoyl)-ethyl]-amide
| Internal ID | ce28b55a-3c25-412f-9973-de9ffa73cb5c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H56F2N6O8/c1-24-17-34-41(56)57-23-31(46-36(51)30(20-27-18-28(42)21-29(43)19-27)45-35(50)14-13-26-9-4-3-5-10-26)39(54)48-16-8-12-33(48)40(55)47-15-7-6-11-32(47)37(52)44-25(2)38(53)49(34)22-24/h18-19,21,24-26,30-34H,3-17,20,22-23H2,1-2H3,(H,44,52)(H,45,50)(H,46,51)/t24-,25+,30+,31+,32+,33+,34+/m1/s1 |
| InChI Key | JMMFATBRTRMMEY-OSVOSDFASA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C41H56F2N6O8 |
| Molecular Weight | 798.90 g/mol |
| Exact Mass | 798.41276909 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| 3-Cylcohexylpropanoic acid [(S)-2-(3,5-difluorophenyl)-1-((3S,9S,13S,15R,19S,22S)-15,19-Dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetraaza-tetracyclo[20.4.0.03,7.013,17] hexacos-9-ylcarbamoyl)-ethyl]-amide |
| Acyldepsipeptide 2 |
| CHEMBL4592694 |
| SCHEMBL14131097 |
| JMMFATBRTRMMEY-OSVOSDFASA-N |
| GLXC-21584 |
| (2S)-2-(3-cyclohexylpropanoylamino)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide |
| 502965-07-3 |
![2D Structure of 3-Cylcohexylpropanoic acid [(S)-2-(3,5-difluorophenyl)-1-((3S,9S,13S,15R,19S,22S)-15,19-Dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetraaza-tetracyclo[20.4.0.03,7.013,17] hexacos-9-ylcarbamoyl)-ethyl]-amide](https://plantaedb.com/storage/docs/compounds/2023/11/e4ed6350-83d2-11ee-861f-7fd9f6b204de.jpg "2D Structure of 3-Cylcohexylpropanoic acid [(S)-2-(3,5-difluorophenyl)-1-((3S,9S,13S,15R,19S,22S)-15,19-Dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetraaza-tetracyclo[20.4.0.03,7.013,17] hexacos-9-ylcarbamoyl)-ethyl]-amide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7900 | 79.00% |
| Caco-2 | - | 0.8556 | 85.56% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6536 | 65.36% |
| OATP2B1 inhibitior | - | 0.7109 | 71.09% |
| OATP1B1 inhibitior | + | 0.8327 | 83.27% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9515 | 95.15% |
| P-glycoprotein inhibitior | + | 0.7644 | 76.44% |
| P-glycoprotein substrate | + | 0.8714 | 87.14% |
| CYP3A4 substrate | + | 0.7069 | 70.69% |
| CYP2C9 substrate | - | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8214 | 82.14% |
| CYP3A4 inhibition | - | 0.8089 | 80.89% |
| CYP2C9 inhibition | - | 0.8174 | 81.74% |
| CYP2C19 inhibition | - | 0.7750 | 77.50% |
| CYP2D6 inhibition | - | 0.8712 | 87.12% |
| CYP1A2 inhibition | - | 0.9167 | 91.67% |
| CYP2C8 inhibition | + | 0.6982 | 69.82% |
| CYP inhibitory promiscuity | - | 0.8700 | 87.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5719 | 57.19% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9094 | 90.94% |
| Skin irritation | - | 0.7791 | 77.91% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3881 | 38.81% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5600 | 56.00% |
| skin sensitisation | - | 0.8721 | 87.21% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7145 | 71.45% |
| Acute Oral Toxicity (c) | III | 0.6079 | 60.79% |
| Estrogen receptor binding | + | 0.8389 | 83.89% |
| Androgen receptor binding | + | 0.7240 | 72.40% |
| Thyroid receptor binding | + | 0.5556 | 55.56% |
| Glucocorticoid receptor binding | + | 0.6142 | 61.42% |
| Aromatase binding | + | 0.6283 | 62.83% |
| PPAR gamma | + | 0.7312 | 73.12% |
| Honey bee toxicity | - | 0.7910 | 79.10% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9597 | 95.97% |
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 | 99.90% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.81% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.14% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.94% | 98.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.10% | 98.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.02% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.53% | 90.71% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 94.92% | 96.11% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 94.60% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.44% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.98% | 85.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.89% | 93.67% |
| CHEMBL1801 | P00747 | Plasminogen | 93.47% | 92.44% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.26% | 97.14% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.07% | 96.61% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.72% | 93.03% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.57% | 97.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.28% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.10% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 90.95% | 85.11% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.93% | 99.18% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 90.69% | 96.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.64% | 96.38% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.13% | 96.61% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.85% | 92.97% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.56% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.09% | 97.64% |
| CHEMBL3691 | Q13822 | Autotaxin | 88.67% | 96.39% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.43% | 98.75% |
| CHEMBL4801 | P29466 | Caspase-1 | 87.71% | 96.85% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 87.68% | 98.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.28% | 96.90% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.87% | 90.93% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.76% | 94.78% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.02% | 91.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.79% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.55% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.15% | 100.00% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 85.00% | 95.27% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.97% | 93.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.72% | 89.63% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.28% | 94.66% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.28% | 90.08% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.04% | 92.32% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.98% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.93% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.30% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.14% | 94.80% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.99% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.85% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.81% | 95.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.66% | 95.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.58% | 95.34% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.49% | 97.28% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.44% | 82.38% |
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.
| Rauvolfia sumatrana |
| PubChem | 11578672 |
| LOTUS | LTS0221518 |
| wikiData | Q104401703 |