Antimycin A4
| Internal ID | 04f66e7c-cb9d-463c-8563-f07198a44237 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate |
| SMILES (Canonical) | CCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CCC |
| SMILES (Isomeric) | CCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CCC |
| InChI | InChI=1S/C25H34N2O9/c1-5-7-10-17-22(36-19(29)9-6-2)15(4)35-25(33)20(14(3)34-24(17)32)27-23(31)16-11-8-12-18(21(16)30)26-13-28/h8,11-15,17,20,22,30H,5-7,9-10H2,1-4H3,(H,26,28)(H,27,31) |
| InChI Key | GYANSQKXOLFAFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34N2O9 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.22643067 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| 27220-59-3 |
| EINECS 248-343-7 |
| Antimycin A4 (7CI,9CI) |
| UNII-8X60D5011V |
| 8-Butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl butyrate |
| 8X60D5011V |
| [8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] butanoate |
| Butyric acid, N-ester with N-(7-butyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,6-dioxonan-3-yl)-3-formamidosalicylamide |
| J-016700 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5763 | 57.63% |
| Caco-2 | - | 0.7741 | 77.41% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5267 | 52.67% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | - | 0.5830 | 58.30% |
| OATP1B3 inhibitior | - | 0.3261 | 32.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9572 | 95.72% |
| BSEP inhibitior | + | 0.9066 | 90.66% |
| P-glycoprotein inhibitior | - | 0.5551 | 55.51% |
| P-glycoprotein substrate | + | 0.7588 | 75.88% |
| CYP3A4 substrate | + | 0.6346 | 63.46% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.5914 | 59.14% |
| CYP2C9 inhibition | - | 0.8589 | 85.89% |
| CYP2C19 inhibition | - | 0.8876 | 88.76% |
| CYP2D6 inhibition | - | 0.9312 | 93.12% |
| CYP1A2 inhibition | - | 0.8789 | 87.89% |
| CYP2C8 inhibition | + | 0.6974 | 69.74% |
| CYP inhibitory promiscuity | - | 0.8607 | 86.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6812 | 68.12% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9559 | 95.59% |
| Skin irritation | - | 0.8172 | 81.72% |
| Skin corrosion | - | 0.9469 | 94.69% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5842 | 58.42% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8481 | 84.81% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5388 | 53.88% |
| Acute Oral Toxicity (c) | III | 0.7562 | 75.62% |
| Estrogen receptor binding | + | 0.7435 | 74.35% |
| Androgen receptor binding | + | 0.6774 | 67.74% |
| Thyroid receptor binding | + | 0.5634 | 56.34% |
| Glucocorticoid receptor binding | + | 0.8180 | 81.80% |
| Aromatase binding | + | 0.5545 | 55.45% |
| PPAR gamma | + | 0.7656 | 76.56% |
| Honey bee toxicity | - | 0.8513 | 85.13% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8992 | 89.92% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.99% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.47% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.74% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.37% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.19% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.54% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.36% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.04% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.49% | 93.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.26% | 94.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.71% | 93.03% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.17% | 93.04% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.80% | 89.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.23% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3084472 |
| LOTUS | LTS0174448 |
| wikiData | Q105023491 |