Beauveriolide VI
| Internal ID | 24bcc759-715f-4d78-97ce-1494df7e2ec1 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,6S,9S)-13-hexan-2-yl-6-methyl-3-(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone |
| SMILES (Canonical) | CCCCC(C)C1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)C)C(C)C |
| SMILES (Isomeric) | CCCCC(C)C1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)CC(C)C)C)C(C)C |
| InChI | InChI=1S/C23H41N3O5/c1-8-9-10-15(6)18-12-19(27)26-20(14(4)5)22(29)24-16(7)21(28)25-17(11-13(2)3)23(30)31-18/h13-18,20H,8-12H2,1-7H3,(H,24,29)(H,25,28)(H,26,27)/t15?,16-,17+,18?,20-/m0/s1 |
| InChI Key | QYCQLTKYMZKSTQ-XKRKNNOESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H41N3O5 |
| Molecular Weight | 439.60 g/mol |
| Exact Mass | 439.30462142 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| SCHEMBL14567358 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9406 | 94.06% |
| Caco-2 | - | 0.6316 | 63.16% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6074 | 60.74% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8421 | 84.21% |
| OATP1B3 inhibitior | + | 0.8895 | 88.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7140 | 71.40% |
| BSEP inhibitior | - | 0.5367 | 53.67% |
| P-glycoprotein inhibitior | + | 0.6022 | 60.22% |
| P-glycoprotein substrate | + | 0.8122 | 81.22% |
| CYP3A4 substrate | + | 0.5826 | 58.26% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8701 | 87.01% |
| CYP3A4 inhibition | - | 0.6413 | 64.13% |
| CYP2C9 inhibition | - | 0.9177 | 91.77% |
| CYP2C19 inhibition | - | 0.8903 | 89.03% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | - | 0.8966 | 89.66% |
| CYP2C8 inhibition | - | 0.7982 | 79.82% |
| CYP inhibitory promiscuity | - | 0.9740 | 97.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6538 | 65.38% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9435 | 94.35% |
| Skin irritation | - | 0.7882 | 78.82% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | - | 0.6891 | 68.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5150 | 51.50% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6556 | 65.56% |
| skin sensitisation | - | 0.8522 | 85.22% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5661 | 56.61% |
| Acute Oral Toxicity (c) | III | 0.6741 | 67.41% |
| Estrogen receptor binding | + | 0.6644 | 66.44% |
| Androgen receptor binding | + | 0.5953 | 59.53% |
| Thyroid receptor binding | + | 0.6049 | 60.49% |
| Glucocorticoid receptor binding | + | 0.6497 | 64.97% |
| Aromatase binding | - | 0.5128 | 51.28% |
| PPAR gamma | + | 0.7159 | 71.59% |
| Honey bee toxicity | - | 0.8692 | 86.92% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7566 | 75.66% |
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 | 99.02% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.71% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.56% | 90.08% |
| CHEMBL1949 | P62937 | Cyclophilin A | 93.69% | 98.57% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.19% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.62% | 98.03% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.25% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.63% | 97.79% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.17% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.20% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.65% | 89.63% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.25% | 96.47% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.85% | 91.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.21% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.21% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.46% | 93.31% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.03% | 98.59% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.89% | 91.81% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.19% | 94.66% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.91% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.17% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.03% | 91.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.06% | 88.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.70% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.64% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.25% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.07% | 99.17% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.96% | 86.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.88% | 96.90% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.72% | 92.88% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.05% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10225225 |
| LOTUS | LTS0057320 |
| wikiData | Q75068503 |