Antimycin B1
| Internal ID | b2f371d6-1659-416e-a946-19ccb039672f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | 4-[(2S)-2-[(3-formamido-2-hydroxybenzoyl)amino]-3-hydroxybutanoyl]oxy-2-methyl-3-(4-methylpentanoyloxy)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34N2O10/c1-12(2)9-10-18(29)36-21(13(3)23(32)33)15(5)35-24(34)19(14(4)28)26-22(31)16-7-6-8-17(20(16)30)25-11-27/h6-8,11-15,19,21,28,30H,9-10H2,1-5H3,(H,25,27)(H,26,31)(H,32,33)/t13?,14?,15?,19-,21?/m0/s1 |
| InChI Key | ZWWSEVILXVCJCR-BAMAOYLXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H34N2O10 |
| Molecular Weight | 510.50 g/mol |
| Exact Mass | 510.22134529 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| RefChem:113226 |
| (2R,3R,4S)-4-((2S)-2-((3-formamido-2-hydroxybenzoyl)amino)-3-hydroxybutanoyl)oxy-2-methyl-3-(4-methylpentanoyloxy)pentanoic acid |
| CHEBI:189289 |
| 4-[(2S)-2-[(3-ormamido-2-hydroxybenzoyl)amino]-3-hydroxybutanoyl]oxy-2-methyl-3-(4-methylpentanoyloxy)pentanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4609 | 46.09% |
| Caco-2 | - | 0.7844 | 78.44% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7806 | 78.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7840 | 78.40% |
| OATP1B3 inhibitior | + | 0.8585 | 85.85% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9572 | 95.72% |
| BSEP inhibitior | + | 0.6644 | 66.44% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.6106 | 61.06% |
| CYP3A4 substrate | + | 0.6107 | 61.07% |
| CYP2C9 substrate | - | 0.5985 | 59.85% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7896 | 78.96% |
| CYP2C9 inhibition | - | 0.8379 | 83.79% |
| CYP2C19 inhibition | - | 0.8080 | 80.80% |
| CYP2D6 inhibition | - | 0.9220 | 92.20% |
| CYP1A2 inhibition | - | 0.8769 | 87.69% |
| CYP2C8 inhibition | + | 0.4532 | 45.32% |
| CYP inhibitory promiscuity | - | 0.9362 | 93.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8334 | 83.34% |
| Carcinogenicity (trinary) | Non-required | 0.7380 | 73.80% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9427 | 94.27% |
| Skin irritation | - | 0.8430 | 84.30% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5796 | 57.96% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5477 | 54.77% |
| skin sensitisation | - | 0.8696 | 86.96% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5464 | 54.64% |
| Acute Oral Toxicity (c) | III | 0.7673 | 76.73% |
| Estrogen receptor binding | + | 0.7426 | 74.26% |
| Androgen receptor binding | + | 0.5426 | 54.26% |
| Thyroid receptor binding | + | 0.5468 | 54.68% |
| Glucocorticoid receptor binding | + | 0.7355 | 73.55% |
| Aromatase binding | + | 0.5879 | 58.79% |
| PPAR gamma | + | 0.6683 | 66.83% |
| Honey bee toxicity | - | 0.7701 | 77.01% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9481 | 94.81% |
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 | 98.89% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.38% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.59% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.06% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.65% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.31% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.68% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.27% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.22% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.93% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.96% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.33% | 100.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 84.53% | 97.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.90% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.62% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.32% | 94.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.64% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.28% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.56% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588647 |
| LOTUS | LTS0187136 |
| wikiData | Q105385270 |