beauveriolide III
| Internal ID | 55c62af2-0157-435f-b04e-e39ba228faec |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,6S,9S,13S)-9-benzyl-3-[(2R)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H41N3O5/c1-6-8-12-18(4)22-16-23(31)29-21(15-20-13-10-9-11-14-20)26(33)28-19(5)25(32)30-24(17(3)7-2)27(34)35-22/h9-11,13-14,17-19,21-22,24H,6-8,12,15-16H2,1-5H3,(H,28,33)(H,29,31)(H,30,32)/t17-,18+,19+,21+,22+,24-/m1/s1 |
| InChI Key | VEELKRGSLCNVAR-GXBUOAPDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H41N3O5 |
| Molecular Weight | 487.60 g/mol |
| Exact Mass | 487.30462142 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9633 | 96.33% |
| Caco-2 | - | 0.7633 | 76.33% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5872 | 58.72% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.8467 | 84.67% |
| OATP1B3 inhibitior | + | 0.8918 | 89.18% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7390 | 73.90% |
| BSEP inhibitior | + | 0.9256 | 92.56% |
| P-glycoprotein inhibitior | + | 0.8124 | 81.24% |
| P-glycoprotein substrate | + | 0.8283 | 82.83% |
| CYP3A4 substrate | + | 0.6036 | 60.36% |
| CYP2C9 substrate | + | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | + | 0.6867 | 68.67% |
| CYP2C9 inhibition | - | 0.9311 | 93.11% |
| CYP2C19 inhibition | - | 0.8741 | 87.41% |
| CYP2D6 inhibition | - | 0.9140 | 91.40% |
| CYP1A2 inhibition | - | 0.8835 | 88.35% |
| CYP2C8 inhibition | - | 0.6578 | 65.78% |
| CYP inhibitory promiscuity | - | 0.9273 | 92.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.6747 | 67.47% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9741 | 97.41% |
| Skin irritation | - | 0.7983 | 79.83% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8138 | 81.38% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8791 | 87.91% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6718 | 67.18% |
| Acute Oral Toxicity (c) | III | 0.6774 | 67.74% |
| Estrogen receptor binding | + | 0.5605 | 56.05% |
| Androgen receptor binding | + | 0.6097 | 60.97% |
| Thyroid receptor binding | - | 0.5478 | 54.78% |
| Glucocorticoid receptor binding | + | 0.6972 | 69.72% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7352 | 73.52% |
| Honey bee toxicity | - | 0.8871 | 88.71% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9005 | 90.05% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 |
900 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.68% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.42% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.18% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.09% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.89% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.74% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.34% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.93% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.86% | 96.47% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 85.68% | 98.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.43% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.96% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.77% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.68% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.24% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.19% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.60% | 90.17% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.31% | 98.57% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.19% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.09% | 93.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.12% | 95.48% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.07% | 82.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.04% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10576939 |
| LOTUS | LTS0031840 |
| wikiData | Q77484256 |