Beauvericin F
| Internal ID | 1b262a6b-dc2b-46fc-a5c3-4164e8042413 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6-(2-methylpropyl)-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | CC(C)CC1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C |
| SMILES (Isomeric) | CC(C)C[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C |
| InChI | InChI=1S/C46H59N3O9/c1-29(2)25-38-41(50)47(7)36(27-33-21-15-11-16-22-33)45(54)57-40(31(5)6)43(52)49(9)37(28-34-23-17-12-18-24-34)46(55)58-39(30(3)4)42(51)48(8)35(44(53)56-38)26-32-19-13-10-14-20-32/h10-24,29-31,35-40H,25-28H2,1-9H3/t35-,36-,37-,38+,39+,40+/m0/s1 |
| InChI Key | BYOYAJKWOUOWBH-MGTGDHFRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H59N3O9 |
| Molecular Weight | 798.00 g/mol |
| Exact Mass | 797.42513047 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8060 | 80.60% |
| Caco-2 | - | 0.7422 | 74.22% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4486 | 44.86% |
| OATP2B1 inhibitior | - | 0.5640 | 56.40% |
| OATP1B1 inhibitior | + | 0.8983 | 89.83% |
| OATP1B3 inhibitior | + | 0.9244 | 92.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9655 | 96.55% |
| P-glycoprotein inhibitior | + | 0.8597 | 85.97% |
| P-glycoprotein substrate | - | 0.5243 | 52.43% |
| CYP3A4 substrate | + | 0.5336 | 53.36% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | - | 0.8008 | 80.08% |
| CYP2C9 inhibition | - | 0.7902 | 79.02% |
| CYP2C19 inhibition | - | 0.7815 | 78.15% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | - | 0.9098 | 90.98% |
| CYP2C8 inhibition | - | 0.9252 | 92.52% |
| CYP inhibitory promiscuity | - | 0.8869 | 88.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7607 | 76.07% |
| Carcinogenicity (trinary) | Non-required | 0.5937 | 59.37% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9281 | 92.81% |
| Skin irritation | - | 0.7933 | 79.33% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7611 | 76.11% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8938 | 89.38% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7587 | 75.87% |
| Nephrotoxicity | - | 0.7205 | 72.05% |
| Acute Oral Toxicity (c) | III | 0.7360 | 73.60% |
| Estrogen receptor binding | + | 0.7320 | 73.20% |
| Androgen receptor binding | + | 0.6891 | 68.91% |
| Thyroid receptor binding | + | 0.5546 | 55.46% |
| Glucocorticoid receptor binding | + | 0.7395 | 73.95% |
| Aromatase binding | + | 0.5260 | 52.60% |
| PPAR gamma | + | 0.7292 | 72.92% |
| Honey bee toxicity | - | 0.8784 | 87.84% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8517 | 85.17% |
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 | 99.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.64% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.85% | 85.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.93% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.05% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.70% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.91% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.38% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.35% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.18% | 93.00% |
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 | 3007988 |
| LOTUS | LTS0199098 |
| wikiData | Q77565670 |