cyclo[DL-N(Me)Ala-DL-ONle(Me)-DL-N(Me)Ala-DL-ONle(Me)-DL-N(Me)Ala-DL-ONle(Me)-DL-N(Me)Ala-DL-ONle(Pr)]
| Internal ID | 30c777ad-e712-4723-a31e-94056fbf1214 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 6-heptyl-3,4,9,10,15,16,21,22-octamethyl-12,18,24-tripentyl-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone |
| SMILES (Canonical) | CCCCCCCC1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)C)C)CCCCC)C)C)CCCCC)C)C)CCCCC)C)C |
| SMILES (Isomeric) | CCCCCCCC1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)C)C)CCCCC)C)C)CCCCC)C)C)CCCCC)C)C |
| InChI | InChI=1S/C46H80N4O12/c1-13-17-21-22-26-30-38-42(54)50(12)33(7)45(57)61-36(28-24-19-15-3)40(52)48(10)31(5)43(55)59-35(27-23-18-14-2)39(51)47(9)32(6)44(56)60-37(29-25-20-16-4)41(53)49(11)34(8)46(58)62-38/h31-38H,13-30H2,1-12H3 |
| InChI Key | KZFLZAJZRKYSKL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H80N4O12 |
| Molecular Weight | 881.10 g/mol |
| Exact Mass | 880.57727400 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 10.00 |
| Atomic LogP (AlogP) | 6.14 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-N(Me)Ala-DL-ONle(Me)-DL-N(Me)Ala-DL-ONle(Me)-DL-N(Me)Ala-DL-ONle(Me)-DL-N(Me)Ala-DL-ONle(Pr)]](https://plantaedb.com/storage/docs/compounds/2023/11/07e3de20-8444-11ee-b9d4-efdd93096d25.jpg "2D Structure of cyclo[DL-N(Me)Ala-DL-ONle(Me)-DL-N(Me)Ala-DL-ONle(Me)-DL-N(Me)Ala-DL-ONle(Me)-DL-N(Me)Ala-DL-ONle(Pr)]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6373 | 63.73% |
| Caco-2 | - | 0.8367 | 83.67% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4797 | 47.97% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.9138 | 91.38% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | + | 0.8196 | 81.96% |
| P-glycoprotein inhibitior | + | 0.7571 | 75.71% |
| P-glycoprotein substrate | - | 0.6765 | 67.65% |
| CYP3A4 substrate | - | 0.5500 | 55.00% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8728 | 87.28% |
| CYP3A4 inhibition | - | 0.7170 | 71.70% |
| CYP2C9 inhibition | - | 0.8296 | 82.96% |
| CYP2C19 inhibition | - | 0.7199 | 71.99% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | - | 0.8948 | 89.48% |
| CYP2C8 inhibition | - | 0.9695 | 96.95% |
| CYP inhibitory promiscuity | - | 0.9764 | 97.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6329 | 63.29% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.8899 | 88.99% |
| Skin irritation | - | 0.7944 | 79.44% |
| Skin corrosion | - | 0.9247 | 92.47% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5441 | 54.41% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5576 | 55.76% |
| skin sensitisation | - | 0.8810 | 88.10% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5170 | 51.70% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5885 | 58.85% |
| Acute Oral Toxicity (c) | III | 0.7206 | 72.06% |
| Estrogen receptor binding | + | 0.7621 | 76.21% |
| Androgen receptor binding | + | 0.7713 | 77.13% |
| Thyroid receptor binding | + | 0.5409 | 54.09% |
| Glucocorticoid receptor binding | + | 0.6830 | 68.30% |
| Aromatase binding | + | 0.6022 | 60.22% |
| PPAR gamma | + | 0.6915 | 69.15% |
| Honey bee toxicity | - | 0.9731 | 97.31% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7956 | 79.56% |
| Fish aquatic toxicity | - | 0.3869 | 38.69% |
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 | 94.22% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.15% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.15% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.05% | 92.08% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.64% | 91.81% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.66% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.27% | 86.33% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.92% | 91.76% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.64% | 94.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.45% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.42% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.07% | 98.59% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.58% | 82.38% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.77% | 92.12% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.43% | 100.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.18% | 80.78% |
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 | 72501260 |
| LOTUS | LTS0027573 |
| wikiData | Q77519397 |