Beauveriolide IV
| Internal ID | 72f84dae-7ca0-4972-b98e-55ff8ce85ddc |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,6S,9S)-13-hexan-2-yl-6-methyl-3,9-di(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)C(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)C(C)C)C)C(C)C |
| InChI | InChI=1S/C22H39N3O5/c1-8-9-10-14(6)16-11-17(26)24-18(12(2)3)21(28)23-15(7)20(27)25-19(13(4)5)22(29)30-16/h12-16,18-19H,8-11H2,1-7H3,(H,23,28)(H,24,26)(H,25,27)/t14?,15-,16?,18-,19+/m0/s1 |
| InChI Key | YVEIVEAWQYFHFP-KRELLBQZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H39N3O5 |
| Molecular Weight | 425.60 g/mol |
| Exact Mass | 425.28897135 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| SCHEMBL14567356 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9406 | 94.06% |
| Caco-2 | - | 0.6360 | 63.60% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6074 | 60.74% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8755 | 87.55% |
| OATP1B3 inhibitior | + | 0.8895 | 88.95% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7140 | 71.40% |
| BSEP inhibitior | - | 0.8322 | 83.22% |
| P-glycoprotein inhibitior | - | 0.4404 | 44.04% |
| P-glycoprotein substrate | + | 0.7221 | 72.21% |
| CYP3A4 substrate | + | 0.5396 | 53.96% |
| 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 | - | 0.8767 | 87.67% |
| 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 | - | 0.9518 | 95.18% |
| Skin irritation | - | 0.7882 | 78.82% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | - | 0.7191 | 71.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5126 | 51.26% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8522 | 85.22% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6443 | 64.43% |
| Acute Oral Toxicity (c) | III | 0.6741 | 67.41% |
| Estrogen receptor binding | + | 0.6357 | 63.57% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5586 | 55.86% |
| Glucocorticoid receptor binding | + | 0.6018 | 60.18% |
| Aromatase binding | - | 0.4932 | 49.32% |
| PPAR gamma | + | 0.6521 | 65.21% |
| Honey bee toxicity | - | 0.9022 | 90.22% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.71% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.20% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.92% | 90.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.70% | 97.79% |
| CHEMBL1949 | P62937 | Cyclophilin A | 92.58% | 98.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.02% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.38% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.71% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.51% | 98.59% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.78% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.76% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.42% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.64% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.18% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.79% | 96.47% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.10% | 97.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.25% | 88.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.21% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.64% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.58% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.21% | 94.75% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.23% | 96.61% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.02% | 89.92% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.87% | 91.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.46% | 89.63% |
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| PubChem | 10202658 |
| LOTUS | LTS0205217 |
| wikiData | Q77370790 |