cyclo[DL-Ala-DL-Met-ObAla(3-oct-2-yl)-Gly-DL-Val-DL-Leu]
| Internal ID | 4cb6bfa9-f82e-4f04-a492-33d55f4c1602 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 6-methyl-9-(2-methylpropyl)-3-(2-methylsulfanylethyl)-19-octan-2-yl-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/C32H57N5O7S/c1-9-10-11-12-13-21(6)25-17-26(38)33-18-27(39)37-28(20(4)5)31(42)36-24(16-19(2)3)30(41)34-22(7)29(40)35-23(14-15-45-8)32(43)44-25/h19-25,28H,9-18H2,1-8H3,(H,33,38)(H,34,41)(H,35,40)(H,36,42)(H,37,39) |
| InChI Key | LRQDGGBYOKMXOJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H57N5O7S |
| Molecular Weight | 655.90 g/mol |
| Exact Mass | 655.39787035 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Ala-DL-Met-ObAla(3-oct-2-yl)-Gly-DL-Val-DL-Leu]](https://plantaedb.com/storage/docs/compounds/2023/11/8fe947f0-86ec-11ee-99a3-77f1e5159814.jpg "2D Structure of cyclo[DL-Ala-DL-Met-ObAla(3-oct-2-yl)-Gly-DL-Val-DL-Leu]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8012 | 80.12% |
| Caco-2 | - | 0.8237 | 82.37% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4898 | 48.98% |
| OATP2B1 inhibitior | - | 0.5749 | 57.49% |
| OATP1B1 inhibitior | + | 0.8478 | 84.78% |
| OATP1B3 inhibitior | + | 0.9053 | 90.53% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9200 | 92.00% |
| P-glycoprotein inhibitior | + | 0.7628 | 76.28% |
| P-glycoprotein substrate | + | 0.8909 | 89.09% |
| CYP3A4 substrate | + | 0.6657 | 66.57% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8701 | 87.01% |
| CYP3A4 inhibition | - | 0.9264 | 92.64% |
| CYP2C9 inhibition | - | 0.9361 | 93.61% |
| CYP2C19 inhibition | - | 0.9230 | 92.30% |
| CYP2D6 inhibition | - | 0.9233 | 92.33% |
| CYP1A2 inhibition | - | 0.8976 | 89.76% |
| CYP2C8 inhibition | + | 0.5986 | 59.86% |
| CYP inhibitory promiscuity | - | 0.9975 | 99.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5992 | 59.92% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9093 | 90.93% |
| Skin irritation | - | 0.7966 | 79.66% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.7937 | 79.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5470 | 54.70% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8674 | 86.74% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7159 | 71.59% |
| Nephrotoxicity | + | 0.7551 | 75.51% |
| Acute Oral Toxicity (c) | III | 0.6815 | 68.15% |
| Estrogen receptor binding | + | 0.7545 | 75.45% |
| Androgen receptor binding | + | 0.6667 | 66.67% |
| Thyroid receptor binding | + | 0.5423 | 54.23% |
| Glucocorticoid receptor binding | + | 0.7177 | 71.77% |
| Aromatase binding | + | 0.6881 | 68.81% |
| PPAR gamma | + | 0.6095 | 60.95% |
| Honey bee toxicity | - | 0.7759 | 77.59% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6634 | 66.34% |
| Fish aquatic toxicity | - | 0.5862 | 58.62% |
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 | 99.39% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.03% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.90% | 89.63% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.19% | 90.08% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 95.27% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.48% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.09% | 83.82% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.07% | 98.03% |
| CHEMBL1949 | P62937 | Cyclophilin A | 92.76% | 98.57% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.43% | 94.66% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.11% | 96.09% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 92.01% | 92.12% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.96% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.36% | 89.34% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.83% | 91.81% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.72% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.85% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.79% | 91.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.73% | 97.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.64% | 88.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.62% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.59% | 99.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.17% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.02% | 96.90% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.74% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.01% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.83% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.74% | 94.75% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 86.56% | 96.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.55% | 97.29% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.20% | 92.88% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.47% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.18% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.82% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.72% | 100.00% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 83.51% | 88.84% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.24% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.14% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.11% | 97.05% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.08% | 98.33% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 81.01% | 94.55% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.45% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56667915 |
| LOTUS | LTS0147510 |
| wikiData | Q104171249 |