Antimycin B2
| Internal ID | a86e98a2-8578-4074-9c03-91bf1661ad85 |
| 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-(2-phenylacetyl)oxypentanoic acid |
| SMILES (Canonical) | CC(C(C(C)OC(=O)C(C(C)O)NC(=O)C1=C(C(=CC=C1)NC=O)O)OC(=O)CC2=CC=CC=C2)C(=O)O |
| SMILES (Isomeric) | CC([C@@H](C(=O)OC(C)C(C(C)C(=O)O)OC(=O)CC1=CC=CC=C1)NC(=O)C2=C(C(=CC=C2)NC=O)O)O |
| InChI | InChI=1S/C26H30N2O10/c1-14(25(34)35)23(38-20(31)12-17-8-5-4-6-9-17)16(3)37-26(36)21(15(2)30)28-24(33)18-10-7-11-19(22(18)32)27-13-29/h4-11,13-16,21,23,30,32H,12H2,1-3H3,(H,27,29)(H,28,33)(H,34,35)/t14?,15?,16?,21-,23?/m0/s1 |
| InChI Key | BYMJYHDRJJTMNY-KNMWWIEVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H30N2O10 |
| Molecular Weight | 530.50 g/mol |
| Exact Mass | 530.19004516 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6938 | 69.38% |
| Caco-2 | - | 0.7932 | 79.32% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7372 | 73.72% |
| OATP2B1 inhibitior | - | 0.7096 | 70.96% |
| OATP1B1 inhibitior | + | 0.7948 | 79.48% |
| OATP1B3 inhibitior | + | 0.8932 | 89.32% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7662 | 76.62% |
| P-glycoprotein inhibitior | + | 0.5801 | 58.01% |
| P-glycoprotein substrate | + | 0.5584 | 55.84% |
| CYP3A4 substrate | + | 0.6070 | 60.70% |
| CYP2C9 substrate | - | 0.5985 | 59.85% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7280 | 72.80% |
| CYP2C9 inhibition | - | 0.7280 | 72.80% |
| CYP2C19 inhibition | - | 0.7598 | 75.98% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.8480 | 84.80% |
| CYP2C8 inhibition | + | 0.5964 | 59.64% |
| CYP inhibitory promiscuity | - | 0.7532 | 75.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8177 | 81.77% |
| Carcinogenicity (trinary) | Non-required | 0.6774 | 67.74% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | - | 0.8968 | 89.68% |
| Skin corrosion | - | 0.9690 | 96.90% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4513 | 45.13% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5352 | 53.52% |
| skin sensitisation | - | 0.9374 | 93.74% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4824 | 48.24% |
| Acute Oral Toxicity (c) | III | 0.7179 | 71.79% |
| Estrogen receptor binding | + | 0.7473 | 74.73% |
| Androgen receptor binding | + | 0.6058 | 60.58% |
| Thyroid receptor binding | + | 0.5666 | 56.66% |
| Glucocorticoid receptor binding | + | 0.7851 | 78.51% |
| Aromatase binding | - | 0.5554 | 55.54% |
| PPAR gamma | + | 0.7461 | 74.61% |
| Honey bee toxicity | - | 0.7679 | 76.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9509 | 95.09% |
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 | 99.24% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.55% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.83% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.24% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.27% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.88% | 89.34% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.05% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.62% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.84% | 93.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.55% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.23% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.05% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.23% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.85% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 83.94% | 97.50% |
| CHEMBL3308 | P55212 | Caspase-6 | 82.91% | 97.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.89% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.50% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.81% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587381 |
| LOTUS | LTS0256409 |
| wikiData | Q77564737 |