deamino-hLeu-DL-xiThr(1)-DL-Ala-DL-Leu-DL-Leu-DL-Leu-DL-Leu-DL-Ala-(1)
| Internal ID | 7cca4acf-41b1-4154-b548-aa54747c181c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-methyl-N-[3,18,22-trimethyl-6,9,12,15-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]hexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H73N7O9/c1-21(2)15-14-16-33(49)48-34-28(13)57-41(56)27(12)43-36(51)29(17-22(3)4)45-38(53)31(19-24(7)8)47-39(54)32(20-25(9)10)46-37(52)30(18-23(5)6)44-35(50)26(11)42-40(34)55/h21-32,34H,14-20H2,1-13H3,(H,42,55)(H,43,51)(H,44,50)(H,45,53)(H,46,52)(H,47,54)(H,48,49) |
| InChI Key | DGSRQKSHTABVKQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H73N7O9 |
| Molecular Weight | 808.10 g/mol |
| Exact Mass | 807.54697693 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6179 | 61.79% |
| Caco-2 | - | 0.8489 | 84.89% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4830 | 48.30% |
| OATP2B1 inhibitior | - | 0.5725 | 57.25% |
| OATP1B1 inhibitior | + | 0.8391 | 83.91% |
| OATP1B3 inhibitior | + | 0.9143 | 91.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9140 | 91.40% |
| BSEP inhibitior | + | 0.7237 | 72.37% |
| P-glycoprotein inhibitior | + | 0.7504 | 75.04% |
| P-glycoprotein substrate | + | 0.7311 | 73.11% |
| CYP3A4 substrate | + | 0.5722 | 57.22% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.8129 | 81.29% |
| CYP2C9 inhibition | - | 0.9185 | 91.85% |
| CYP2C19 inhibition | - | 0.9219 | 92.19% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.9439 | 94.39% |
| CYP2C8 inhibition | - | 0.8283 | 82.83% |
| CYP inhibitory promiscuity | - | 0.9634 | 96.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6410 | 64.10% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9026 | 90.26% |
| Skin irritation | - | 0.7863 | 78.63% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4127 | 41.27% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8770 | 87.70% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4591 | 45.91% |
| Acute Oral Toxicity (c) | III | 0.6473 | 64.73% |
| Estrogen receptor binding | + | 0.7556 | 75.56% |
| Androgen receptor binding | + | 0.5715 | 57.15% |
| Thyroid receptor binding | + | 0.5572 | 55.72% |
| Glucocorticoid receptor binding | + | 0.6885 | 68.85% |
| Aromatase binding | + | 0.6768 | 67.68% |
| PPAR gamma | + | 0.6660 | 66.60% |
| Honey bee toxicity | - | 0.8933 | 89.33% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.5866 | 58.66% |
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 | 94.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.67% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.58% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.39% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.81% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.91% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.92% | 94.80% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.50% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.29% | 96.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.95% | 98.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.47% | 96.90% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.59% | 85.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.46% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.69% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.44% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.07% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162961387 |
| LOTUS | LTS0039931 |
| wikiData | Q103818377 |