Sek-1005
| Internal ID | 170d89a4-3aa5-47b7-8e12-3af778b3064b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[3-benzyl-7-hydroxy-20-(hydroxymethyl)-4,6-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]-2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H70N8O13/c1-25(2)22-30-18-19-45(63,66-28(30)6)44(7,62)43(61)49-35-36(26(3)4)65-42(60)31(24-54)48-37(55)32-16-12-20-46-51(32)39(57)34(23-29-14-10-9-11-15-29)50(8)38(56)27(5)53(64)40(58)33-17-13-21-47-52(33)41(35)59/h9-11,14-15,25-28,30-36,46-47,54,62-64H,12-13,16-24H2,1-8H3,(H,48,55)(H,49,61) |
| InChI Key | CQRHYPCUIMZJPK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C45H70N8O13 |
| Molecular Weight | 931.10 g/mol |
| Exact Mass | 930.50623432 g/mol |
| Topological Polar Surface Area (TPSA) | 280.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | -0.50 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| N-[3-Benzyl-7-hydroxy-20-(hydroxymethyl)-4,6-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]-2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7597 | 75.97% |
| Caco-2 | - | 0.8629 | 86.29% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4249 | 42.49% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8247 | 82.47% |
| OATP1B3 inhibitior | + | 0.9259 | 92.59% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8653 | 86.53% |
| P-glycoprotein inhibitior | + | 0.7503 | 75.03% |
| P-glycoprotein substrate | + | 0.8670 | 86.70% |
| CYP3A4 substrate | + | 0.7408 | 74.08% |
| CYP2C9 substrate | - | 0.8015 | 80.15% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | - | 0.6781 | 67.81% |
| CYP2C9 inhibition | - | 0.7373 | 73.73% |
| CYP2C19 inhibition | - | 0.7412 | 74.12% |
| CYP2D6 inhibition | - | 0.8695 | 86.95% |
| CYP1A2 inhibition | - | 0.8658 | 86.58% |
| CYP2C8 inhibition | + | 0.7576 | 75.76% |
| CYP inhibitory promiscuity | - | 0.9803 | 98.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5048 | 50.48% |
| Eye corrosion | - | 0.9816 | 98.16% |
| Eye irritation | - | 0.9048 | 90.48% |
| Skin irritation | - | 0.7627 | 76.27% |
| Skin corrosion | - | 0.9222 | 92.22% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3849 | 38.49% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5404 | 54.04% |
| skin sensitisation | - | 0.8301 | 83.01% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5887 | 58.87% |
| Acute Oral Toxicity (c) | III | 0.6033 | 60.33% |
| Estrogen receptor binding | + | 0.8242 | 82.42% |
| Androgen receptor binding | + | 0.7608 | 76.08% |
| Thyroid receptor binding | + | 0.6513 | 65.13% |
| Glucocorticoid receptor binding | + | 0.7093 | 70.93% |
| Aromatase binding | + | 0.5931 | 59.31% |
| PPAR gamma | + | 0.8129 | 81.29% |
| Honey bee toxicity | - | 0.7124 | 71.24% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8105 | 81.05% |
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% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.83% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.08% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.60% | 93.67% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 96.58% | 90.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.67% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.52% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.37% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.88% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.46% | 97.14% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.26% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.68% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.52% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.99% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.42% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.78% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.93% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.90% | 90.08% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.54% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.20% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.93% | 94.23% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 84.14% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.11% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.61% | 89.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.79% | 80.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.61% | 95.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 82.24% | 96.31% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.05% | 91.07% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.30% | 88.42% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.03% | 93.03% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.72% | 94.62% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.24% | 96.37% |
| CHEMBL5028 | O14672 | ADAM10 | 80.16% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.14% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9897734 |
| LOTUS | LTS0003571 |
| wikiData | Q77384872 |