cyclo[Abu-ObAla(3-hexyl)-Gly-Val-D-Leu-Ala]
| Internal ID | c9ee9090-c28f-4296-96b1-1bee675ebc34 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9R,12S)-3-ethyl-19-hexyl-6-methyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H51N5O7/c1-8-10-11-12-13-20-15-23(35)30-16-24(36)34-25(18(5)6)28(39)33-22(14-17(3)4)27(38)31-19(7)26(37)32-21(9-2)29(40)41-20/h17-22,25H,8-16H2,1-7H3,(H,30,35)(H,31,38)(H,32,37)(H,33,39)(H,34,36)/t19-,20?,21-,22+,25-/m0/s1 |
| InChI Key | HRRAJKJZRKUZHV-FCIHOMQFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H51N5O7 |
| Molecular Weight | 581.70 g/mol |
| Exact Mass | 581.37884898 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 1.46 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[Abu-ObAla(3-hexyl)-Gly-Val-D-Leu-Ala]](https://plantaedb.com/storage/docs/compounds/2023/11/cycloabu-obala3-hexyl-gly-val-d-leu-ala.jpg "2D Structure of cyclo[Abu-ObAla(3-hexyl)-Gly-Val-D-Leu-Ala]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8079 | 80.79% |
| Caco-2 | - | 0.8095 | 80.95% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6359 | 63.59% |
| OATP2B1 inhibitior | - | 0.5765 | 57.65% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.8906 | 89.06% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7438 | 74.38% |
| P-glycoprotein inhibitior | + | 0.7450 | 74.50% |
| P-glycoprotein substrate | + | 0.9159 | 91.59% |
| CYP3A4 substrate | + | 0.6247 | 62.47% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8701 | 87.01% |
| CYP3A4 inhibition | - | 0.8201 | 82.01% |
| CYP2C9 inhibition | - | 0.9375 | 93.75% |
| CYP2C19 inhibition | - | 0.9210 | 92.10% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.9315 | 93.15% |
| CYP2C8 inhibition | + | 0.4648 | 46.48% |
| CYP inhibitory promiscuity | - | 0.9865 | 98.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6348 | 63.48% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9137 | 91.37% |
| Skin irritation | - | 0.8040 | 80.40% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4790 | 47.90% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5729 | 57.29% |
| skin sensitisation | - | 0.8812 | 88.12% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5147 | 51.47% |
| Acute Oral Toxicity (c) | III | 0.6818 | 68.18% |
| Estrogen receptor binding | + | 0.7239 | 72.39% |
| Androgen receptor binding | + | 0.6317 | 63.17% |
| Thyroid receptor binding | + | 0.5729 | 57.29% |
| Glucocorticoid receptor binding | + | 0.7123 | 71.23% |
| Aromatase binding | + | 0.6499 | 64.99% |
| PPAR gamma | + | 0.6306 | 63.06% |
| Honey bee toxicity | - | 0.8445 | 84.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6734 | 67.34% |
| Fish aquatic toxicity | + | 0.6762 | 67.62% |
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 | 99.00% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.78% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.73% | 90.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.79% | 98.03% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 94.57% | 90.24% |
| CHEMBL1949 | P62937 | Cyclophilin A | 93.78% | 98.57% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.49% | 89.63% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.15% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.34% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.69% | 92.97% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.48% | 97.29% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.98% | 91.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.28% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.54% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.42% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.02% | 97.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.65% | 91.81% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.36% | 97.64% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.33% | 96.47% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 85.26% | 96.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.97% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.81% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.95% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.51% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.42% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.17% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.82% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.63% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.61% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.94% | 83.10% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.83% | 95.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.75% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.70% | 92.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.29% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.06% | 94.66% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.97% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.87% | 82.38% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.60% | 89.34% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.52% | 92.12% |
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 | 102086052 |
| LOTUS | LTS0051297 |
| wikiData | Q105032794 |