Beauveriolide VII
| Internal ID | 083d31d8-8b21-4065-97b5-3b9aea79a290 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,6S,9S)-9-benzyl-13-hexan-2-yl-6-methyl-3-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)CC2=CC=CC=C2 |
| 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)CC2=CC=CC=C2 |
| InChI | InChI=1S/C26H39N3O5/c1-6-7-11-17(4)21-15-22(30)28-20(14-19-12-9-8-10-13-19)25(32)27-18(5)24(31)29-23(16(2)3)26(33)34-21/h8-10,12-13,16-18,20-21,23H,6-7,11,14-15H2,1-5H3,(H,27,32)(H,28,30)(H,29,31)/t17?,18-,20-,21?,23+/m0/s1 |
| InChI Key | OVLSBHCZQRFSPZ-VJZUKPHFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H39N3O5 |
| Molecular Weight | 473.60 g/mol |
| Exact Mass | 473.28897135 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| SCHEMBL14567360 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | - | 0.7923 | 79.23% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6433 | 64.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8529 | 85.29% |
| OATP1B3 inhibitior | + | 0.8827 | 88.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7390 | 73.90% |
| BSEP inhibitior | + | 0.8728 | 87.28% |
| P-glycoprotein inhibitior | + | 0.7800 | 78.00% |
| P-glycoprotein substrate | + | 0.8390 | 83.90% |
| CYP3A4 substrate | + | 0.5976 | 59.76% |
| CYP2C9 substrate | + | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | + | 0.7256 | 72.56% |
| CYP2C9 inhibition | - | 0.9182 | 91.82% |
| CYP2C19 inhibition | - | 0.8562 | 85.62% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.8943 | 89.43% |
| CYP2C8 inhibition | - | 0.6653 | 66.53% |
| CYP inhibitory promiscuity | - | 0.9286 | 92.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.6779 | 67.79% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9786 | 97.86% |
| Skin irritation | - | 0.7991 | 79.91% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7913 | 79.13% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8669 | 86.69% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5399 | 53.99% |
| Acute Oral Toxicity (c) | III | 0.6824 | 68.24% |
| Estrogen receptor binding | + | 0.5484 | 54.84% |
| Androgen receptor binding | + | 0.6042 | 60.42% |
| Thyroid receptor binding | - | 0.5556 | 55.56% |
| Glucocorticoid receptor binding | + | 0.6710 | 67.10% |
| Aromatase binding | - | 0.5211 | 52.11% |
| PPAR gamma | + | 0.7137 | 71.37% |
| Honey bee toxicity | - | 0.8955 | 89.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9310 | 93.10% |
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 | 99.67% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.39% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.59% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.40% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.59% | 96.09% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.26% | 98.57% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.18% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.88% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.10% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.93% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.45% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.22% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.54% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.17% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.65% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.22% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.81% | 93.31% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.30% | 97.05% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.09% | 95.50% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 80.80% | 98.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9956517 |
| LOTUS | LTS0242022 |
| wikiData | Q77383442 |