Antimycin A17
| Internal ID | 86149a2a-aee8-48e5-8e7b-b7e0154bafd2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | [3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38N2O9/c1-6-8-9-11-19-23(38-25(33)15(3)7-2)17(5)37-27(35)21(16(4)36-26(19)34)29-24(32)18-12-10-13-20(22(18)31)28-14-30/h10,12-17,19,21,23,31H,6-9,11H2,1-5H3,(H,28,30)(H,29,32) |
| InChI Key | CRIAYTZRPXXKCY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H38N2O9 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.25773079 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| 2-Methylbutyric acid 2,6-dimethyl-3-[[2-hydroxy-3-(formylamino)benzoyl]amino]-4,9-dioxo-8-pentyl-1,5-dioxonane-7-yl ester |
| [3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] 2-methylbutanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5489 | 54.89% |
| Caco-2 | - | 0.7702 | 77.02% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5513 | 55.13% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | - | 0.5620 | 56.20% |
| OATP1B3 inhibitior | - | 0.3367 | 33.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9572 | 95.72% |
| BSEP inhibitior | + | 0.8576 | 85.76% |
| P-glycoprotein inhibitior | - | 0.5505 | 55.05% |
| P-glycoprotein substrate | + | 0.7217 | 72.17% |
| CYP3A4 substrate | + | 0.6438 | 64.38% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.7193 | 71.93% |
| CYP2C9 inhibition | - | 0.8535 | 85.35% |
| CYP2C19 inhibition | - | 0.8617 | 86.17% |
| CYP2D6 inhibition | - | 0.9084 | 90.84% |
| CYP1A2 inhibition | - | 0.8658 | 86.58% |
| CYP2C8 inhibition | + | 0.6394 | 63.94% |
| CYP inhibitory promiscuity | - | 0.8327 | 83.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6848 | 68.48% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9511 | 95.11% |
| Skin irritation | - | 0.8130 | 81.30% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6288 | 62.88% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8388 | 83.88% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5592 | 55.92% |
| Acute Oral Toxicity (c) | III | 0.7542 | 75.42% |
| Estrogen receptor binding | + | 0.7738 | 77.38% |
| Androgen receptor binding | + | 0.7401 | 74.01% |
| Thyroid receptor binding | + | 0.6017 | 60.17% |
| Glucocorticoid receptor binding | + | 0.8055 | 80.55% |
| Aromatase binding | + | 0.5982 | 59.82% |
| PPAR gamma | + | 0.7638 | 76.38% |
| Honey bee toxicity | - | 0.8334 | 83.34% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6913 | 69.13% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.63% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.42% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.27% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.64% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.23% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.44% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.27% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.52% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.35% | 99.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 87.80% | 93.04% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.70% | 91.49% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.24% | 94.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.98% | 89.63% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.92% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.61% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.00% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.00% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.86% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.17% | 95.58% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11620764 |
| LOTUS | LTS0226418 |
| wikiData | Q75059491 |