pentadecanoyl-DL-Orn-DL-Val-DL-xiThr(1)-DL-Orn-DL-Ser-DL-Val-DL-Lys-DL-Ser-DL-xiIle-DL-Pro-DL-Val-DL-Lys-DL-xiIle-(1)
| Internal ID | ecac926d-9079-4be9-8fc8-dd07fd0dc04e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[5-amino-1-[[1-[[9,28-bis(4-aminobutyl)-18-(3-aminopropyl)-3,25-di(butan-2-yl)-6,15-bis(hydroxymethyl)-22-methyl-2,5,8,11,14,17,20,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-23-oxa-1,4,7,10,13,16,19,26,29,32-decazabicyclo[32.3.0]heptatriacontan-21-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentadecanamide |
| SMILES (Canonical) | CCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(C(C)C)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCN)CO)C(C)C)CCCCN)CO)C(C)CC)C(C)C)CCCCN)C(C)CC)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)NC(C(C)C)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCN)CO)C(C)C)CCCCN)CO)C(C)CC)C(C)C)CCCCN)C(C)CC)C |
| InChI | InChI=1S/C79H145N17O17/c1-13-16-17-18-19-20-21-22-23-24-25-26-39-60(99)84-53(36-31-42-82)69(102)90-63(49(8)9)76(109)95-66-52(12)113-79(112)65(51(11)15-3)94-70(103)55(35-28-30-41-81)86-75(108)62(48(6)7)92-73(106)59-38-33-44-96(59)78(111)64(50(10)14-2)93-72(105)58(46-98)89-67(100)54(34-27-29-40-80)85-74(107)61(47(4)5)91-71(104)57(45-97)88-68(101)56(37-32-43-83)87-77(66)110/h47-59,61-66,97-98H,13-46,80-83H2,1-12H3,(H,84,99)(H,85,107)(H,86,108)(H,87,110)(H,88,101)(H,89,100)(H,90,102)(H,91,104)(H,92,106)(H,93,105)(H,94,103)(H,95,109) |
| InChI Key | GZPVAWHDCVFCAB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C79H145N17O17 |
| Molecular Weight | 1605.10 g/mol |
| Exact Mass | 1604.10043622 g/mol |
| Topological Polar Surface Area (TPSA) | 540.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 0.61 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 41 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5326 | 53.26% |
| Caco-2 | - | 0.8589 | 85.89% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.7141 | 71.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8278 | 82.78% |
| OATP1B3 inhibitior | + | 0.9187 | 91.87% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9556 | 95.56% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8848 | 88.48% |
| CYP3A4 substrate | + | 0.7141 | 71.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7937 | 79.37% |
| CYP3A4 inhibition | - | 0.9298 | 92.98% |
| CYP2C9 inhibition | - | 0.9376 | 93.76% |
| CYP2C19 inhibition | - | 0.9285 | 92.85% |
| CYP2D6 inhibition | - | 0.9120 | 91.20% |
| CYP1A2 inhibition | - | 0.9522 | 95.22% |
| CYP2C8 inhibition | + | 0.6815 | 68.15% |
| CYP inhibitory promiscuity | - | 0.9903 | 99.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5772 | 57.72% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7777 | 77.77% |
| Skin corrosion | - | 0.9157 | 91.57% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6863 | 68.63% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8709 | 87.09% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.8273 | 82.73% |
| Acute Oral Toxicity (c) | III | 0.6171 | 61.71% |
| Estrogen receptor binding | + | 0.6125 | 61.25% |
| Androgen receptor binding | + | 0.6818 | 68.18% |
| Thyroid receptor binding | + | 0.6050 | 60.50% |
| Glucocorticoid receptor binding | + | 0.7560 | 75.60% |
| Aromatase binding | + | 0.7669 | 76.69% |
| PPAR gamma | + | 0.7970 | 79.70% |
| Honey bee toxicity | - | 0.7515 | 75.15% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7680 | 76.80% |
| Fish aquatic toxicity | - | 0.4111 | 41.11% |
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 | 99.68% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.49% | 99.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.42% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.18% | 98.33% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 97.16% | 96.11% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 97.08% | 95.92% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.62% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.37% | 97.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.76% | 92.97% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 95.47% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.25% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.63% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.58% | 93.67% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.55% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.36% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.35% | 93.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 93.71% | 95.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.45% | 82.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.32% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 93.02% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.00% | 98.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.11% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.09% | 94.80% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.65% | 93.00% |
| CHEMBL3468 | P55210 | Caspase-7 | 90.39% | 95.68% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.61% | 96.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.47% | 89.50% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.36% | 96.31% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 88.13% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.13% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.11% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.92% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.05% | 93.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.94% | 97.29% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.85% | 93.18% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.30% | 92.88% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 84.79% | 85.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 84.50% | 96.85% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.22% | 96.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 84.13% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.10% | 99.23% |
| CHEMBL1801 | P00747 | Plasminogen | 83.91% | 92.44% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.85% | 92.86% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.19% | 95.62% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 82.62% | 98.94% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.55% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.35% | 92.50% |
| CHEMBL3691 | Q13822 | Autotaxin | 82.20% | 96.39% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.10% | 95.83% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.02% | 97.05% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.00% | 91.03% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.99% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.78% | 94.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.48% | 97.47% |
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 | 163082429 |
| LOTUS | LTS0200530 |
| wikiData | Q104167632 |