2H-Pyran-2-acetamide, alpha-ethyl-6-(3-ethyl-1,5-dimethyl-4-oxo-1,5-heptadienyl)-N-(1,8,14,15,18,21,27-heptaaza-21-hydroxy-7-(1-hydroxyethyl)-2,6,9,16,19,22-hexaoxo-4-isopropyl-20-(methoxymethyl)-17,18-dimethyl-5-oxatricyclo(21.4.0.0(sup 10,15))heptacosan-3-yl)tetrahydro-alpha-2-dihydroxy-5-methyl-
| Internal ID | 15abc8fc-36da-4f37-a0ee-181f7e805e1c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[6-[(2E,6E)-4-ethyl-6-methyl-5-oxoocta-2,6-dien-2-yl]-2-hydroxy-5-methyloxan-2-yl]-2-hydroxy-N-[7-hydroxy-20-(1-hydroxyethyl)-6-(methoxymethyl)-3,4-dimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H80N8O15/c1-13-27(6)38(59)32(14-2)24-29(8)40-28(7)20-21-49(68,72-40)48(67,15-3)47(66)53-37-39(26(4)5)71-46(65)36(31(10)58)52-41(60)33-18-16-22-50-55(33)42(61)30(9)54(11)43(62)35(25-70-12)57(69)44(63)34-19-17-23-51-56(34)45(37)64/h13,24,26,28,30-37,39-40,50-51,58,67-69H,14-23,25H2,1-12H3,(H,52,60)(H,53,66)/b27-13+,29-24+ |
| InChI Key | SWYLPIMCJADFNO-QIFPABMSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C49H80N8O15 |
| Molecular Weight | 1021.20 g/mol |
| Exact Mass | 1020.57431387 g/mol |
| Topological Polar Surface Area (TPSA) | 306.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 0.14 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 13 |
| 101342-90-9 |
| 2-[6-[(2E,6E)-4-ethyl-6-methyl-5-oxoocta-2,6-dien-2-yl]-2-hydroxy-5-methyloxan-2-yl]-2-hydroxy-N-[7-hydroxy-20-(1-hydroxyethyl)-6-(methoxymethyl)-3,4-dimethyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacosan-16-yl]butanamide |
| 2H-Pyran-2-acetamide, alpha-ethyl-6-(3-ethyl-1,5-dimethyl-4-oxo-1,5-heptadienyl)-N-(1,8,14,15,18,21,27-heptaaza-21-hydroxy-7-(1-hydroxyethyl)-2,6,9,16,19,22-hexaoxo-4-isopropyl-20-(methoxymethyl)-17,18-dimethyl-5-oxatricyclo(21.4.0.0(sup 10,15))heptacosan-3-yl)tetrahydro-alpha-2-dihydroxy-5-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4650 | 46.50% |
| Caco-2 | - | 0.8619 | 86.19% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4149 | 41.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8139 | 81.39% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.9300 | 93.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9144 | 91.44% |
| P-glycoprotein inhibitior | + | 0.7458 | 74.58% |
| P-glycoprotein substrate | + | 0.8491 | 84.91% |
| CYP3A4 substrate | + | 0.7485 | 74.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8816 | 88.16% |
| CYP3A4 inhibition | - | 0.8302 | 83.02% |
| CYP2C9 inhibition | - | 0.7603 | 76.03% |
| CYP2C19 inhibition | - | 0.7651 | 76.51% |
| CYP2D6 inhibition | - | 0.8743 | 87.43% |
| CYP1A2 inhibition | - | 0.7880 | 78.80% |
| CYP2C8 inhibition | + | 0.7907 | 79.07% |
| CYP inhibitory promiscuity | - | 0.9777 | 97.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.4671 | 46.71% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.8997 | 89.97% |
| Skin irritation | - | 0.7488 | 74.88% |
| Skin corrosion | - | 0.9154 | 91.54% |
| Ames mutagenesis | - | 0.6228 | 62.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3918 | 39.18% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5628 | 56.28% |
| skin sensitisation | - | 0.8277 | 82.77% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5821 | 58.21% |
| Acute Oral Toxicity (c) | III | 0.6124 | 61.24% |
| Estrogen receptor binding | + | 0.7837 | 78.37% |
| Androgen receptor binding | + | 0.7602 | 76.02% |
| Thyroid receptor binding | + | 0.6611 | 66.11% |
| Glucocorticoid receptor binding | + | 0.7301 | 73.01% |
| Aromatase binding | + | 0.6287 | 62.87% |
| PPAR gamma | + | 0.8041 | 80.41% |
| Honey bee toxicity | - | 0.6675 | 66.75% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8748 | 87.48% |
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 | 99.19% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.89% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.28% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.27% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.69% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.15% | 85.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.14% | 93.67% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.95% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.62% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.47% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.21% | 89.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 94.65% | 91.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.49% | 94.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.21% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.20% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.28% | 95.89% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 93.01% | 95.92% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 92.62% | 89.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.02% | 99.18% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.95% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.90% | 96.38% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.60% | 90.93% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 89.61% | 94.50% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.58% | 92.12% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.66% | 89.34% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.93% | 82.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.86% | 97.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.30% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.88% | 97.05% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.82% | 98.59% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.55% | 92.88% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.51% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.03% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.97% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.70% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.57% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 84.47% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.55% | 98.75% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 83.54% | 82.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.38% | 96.43% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 83.16% | 85.83% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 83.03% | 97.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.01% | 93.04% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.64% | 97.31% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.62% | 88.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.40% | 93.56% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.85% | 80.71% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.52% | 92.97% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.39% | 98.99% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.38% | 97.64% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.22% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.21% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.07% | 96.90% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.83% | 95.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.63% | 95.56% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 80.60% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.49% | 100.00% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 80.18% | 93.85% |
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 | 6442089 |
| LOTUS | LTS0233812 |
| wikiData | Q105262970 |