Beauveriolide VIII
| Internal ID | 3ab8af7d-8b9f-4089-9073-044eeebb89e3 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | cis-(6S,9S)-3-[(2S)-butan-2-yl]-6-methyl-13-octan-2-yl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H45N3O5/c1-8-10-11-12-13-17(6)19-14-20(29)27-21(15(3)4)24(31)26-18(7)23(30)28-22(16(5)9-2)25(32)33-19/h15-19,21-22H,8-14H2,1-7H3,(H,26,31)(H,27,29)(H,28,30)/t16-,17?,18-,19?,21-,22?/m0/s1 |
| InChI Key | KUFKYQCIWKVNSR-GGYXBBRBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H45N3O5 |
| Molecular Weight | 467.60 g/mol |
| Exact Mass | 467.33592154 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9537 | 95.37% |
| Caco-2 | - | 0.6709 | 67.09% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6367 | 63.67% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.8872 | 88.72% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7390 | 73.90% |
| BSEP inhibitior | - | 0.7121 | 71.21% |
| P-glycoprotein inhibitior | + | 0.6573 | 65.73% |
| P-glycoprotein substrate | + | 0.7508 | 75.08% |
| CYP3A4 substrate | + | 0.5786 | 57.86% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8701 | 87.01% |
| CYP3A4 inhibition | - | 0.6062 | 60.62% |
| CYP2C9 inhibition | - | 0.9283 | 92.83% |
| CYP2C19 inhibition | - | 0.8990 | 89.90% |
| CYP2D6 inhibition | - | 0.9306 | 93.06% |
| CYP1A2 inhibition | - | 0.9082 | 90.82% |
| CYP2C8 inhibition | - | 0.7891 | 78.91% |
| CYP inhibitory promiscuity | - | 0.9720 | 97.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6554 | 65.54% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | - | 0.7946 | 79.46% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.8337 | 83.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4226 | 42.26% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8637 | 86.37% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6269 | 62.69% |
| Acute Oral Toxicity (c) | III | 0.6773 | 67.73% |
| Estrogen receptor binding | + | 0.5937 | 59.37% |
| Androgen receptor binding | + | 0.5416 | 54.16% |
| Thyroid receptor binding | + | 0.5317 | 53.17% |
| Glucocorticoid receptor binding | + | 0.6741 | 67.41% |
| Aromatase binding | + | 0.5872 | 58.72% |
| PPAR gamma | + | 0.6426 | 64.26% |
| Honey bee toxicity | - | 0.8832 | 88.32% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6434 | 64.34% |
| Fish aquatic toxicity | + | 0.7916 | 79.16% |
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 | 98.86% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.25% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.91% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.88% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.46% | 98.03% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.49% | 98.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.41% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.44% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.37% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.76% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.84% | 90.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.82% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.77% | 89.63% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.22% | 94.66% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.15% | 96.47% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.11% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.04% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.79% | 89.34% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 85.67% | 95.92% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.43% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.71% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.24% | 91.81% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.16% | 91.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.10% | 96.61% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.54% | 88.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.40% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.96% | 94.45% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 82.70% | 97.63% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.05% | 97.64% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.99% | 92.88% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.70% | 89.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.67% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.29% | 93.31% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 80.34% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.17% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585379 |
| LOTUS | LTS0090602 |
| wikiData | Q77421200 |