19-Butyl-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
| Internal ID | 80c49e70-78e0-4585-bb76-e97aefb3ef16 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 19-butyl-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | CCCCC1CC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C)C)CC(C)C)C(C)C |
| SMILES (Isomeric) | CCCCC1CC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C)C)CC(C)C)C(C)C |
| InChI | InChI=1S/C26H45N5O7/c1-8-9-10-18-12-20(32)27-13-21(33)31-22(15(4)5)25(36)30-19(11-14(2)3)24(35)28-16(6)23(34)29-17(7)26(37)38-18/h14-19,22H,8-13H2,1-7H3,(H,27,32)(H,28,35)(H,29,34)(H,30,36)(H,31,33) |
| InChI Key | OMCRYJIAXGEETJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H45N5O7 |
| Molecular Weight | 539.70 g/mol |
| Exact Mass | 539.33189879 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 0.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| L-Alanine, N-(3-hydroxy-1-oxoheptyl)glycyl-L-valyl-D-leucyl-L-alanyl-, (5->1)-lactone 5 |
| Isariin D |
| 19-butyl-3,6-dimethyl-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone |
| DTXSID001000976 |
| ZINC14557361 |
| 19-Butyl-5,8,11,14,17-pentahydroxy-3,6-dimethyl-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8507 | 85.07% |
| Caco-2 | - | 0.7945 | 79.45% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6374 | 63.74% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8573 | 85.73% |
| OATP1B3 inhibitior | + | 0.9027 | 90.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5628 | 56.28% |
| P-glycoprotein inhibitior | + | 0.7352 | 73.52% |
| P-glycoprotein substrate | + | 0.8963 | 89.63% |
| CYP3A4 substrate | + | 0.5999 | 59.99% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8701 | 87.01% |
| CYP3A4 inhibition | - | 0.8711 | 87.11% |
| CYP2C9 inhibition | - | 0.9465 | 94.65% |
| CYP2C19 inhibition | - | 0.9200 | 92.00% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.9349 | 93.49% |
| CYP2C8 inhibition | - | 0.5592 | 55.92% |
| CYP inhibitory promiscuity | - | 0.9882 | 98.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6498 | 64.98% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9240 | 92.40% |
| Skin irritation | - | 0.8031 | 80.31% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.7954 | 79.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4452 | 44.52% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.8849 | 88.49% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5939 | 59.39% |
| Acute Oral Toxicity (c) | III | 0.6582 | 65.82% |
| Estrogen receptor binding | + | 0.6492 | 64.92% |
| Androgen receptor binding | + | 0.6393 | 63.93% |
| Thyroid receptor binding | + | 0.6131 | 61.31% |
| Glucocorticoid receptor binding | + | 0.6686 | 66.86% |
| Aromatase binding | + | 0.6299 | 62.99% |
| PPAR gamma | + | 0.6146 | 61.46% |
| Honey bee toxicity | - | 0.8616 | 86.16% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.3671 | 36.71% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.26% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.12% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.20% | 90.08% |
| CHEMBL1949 | P62937 | Cyclophilin A | 93.60% | 98.57% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.07% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.27% | 98.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.44% | 98.59% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.24% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.14% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.54% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.87% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.66% | 94.66% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.58% | 88.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.43% | 91.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.35% | 94.75% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.11% | 97.64% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.03% | 96.47% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.82% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.66% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.20% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.86% | 83.10% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.70% | 89.34% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 82.58% | 96.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.40% | 86.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.21% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.79% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.45% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.39% | 82.38% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.14% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 157623 |
| LOTUS | LTS0184691 |
| wikiData | Q82994763 |