Antimycin A4a
| Internal ID | 8e7174f1-ac9c-4048-add2-ebd3d81ad91f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34N2O9/c1-6-7-9-17-21(36-23(31)13(2)3)15(5)35-25(33)19(14(4)34-24(17)32)27-22(30)16-10-8-11-18(20(16)29)26-12-28/h8,10-15,17,19,21,29H,6-7,9H2,1-5H3,(H,26,28)(H,27,30)/t14-,15+,17-,19+,21+/m1/s1 |
| InChI Key | LJLBEVFUKYLRNR-UHRLKCEPSA-N |
| Popularity | 4 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 | 4.00 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| UNII-3471OQ4074 |
| 3471OQ4074 |
| 28068-12-4 |
| Salicylamide, N-(7-butyl-8-hydroxy-4,9-dimethyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-formamido-, 8-isobutyrate |
| Propanoic acid, 2-methyl-, 4-butyl-8-((3-(formylamino)-2-hydroxybenzoyl)amino)-2,7-dimethyl-5,9-dioxo-1,5-dioxonan-3-yl ester, (2R-(2R*,3S*,6S*,7R*,8R*))- |
| ISOBUTYRIC ACID, 8-ESTER WITH N-(7-BUTYL-8-HYDROXY-4,9-DIMETHYL-2,6-DIOXO-1,5-DIOXONAN-3-YL)-3-FORMAMIDOSALICYLAMIDE |
| PROPANOIC ACID, 2-METHYL-, (2R,3S,6S,7R,8R)-8-BUTYL-3-((3-(FORMYLAMINO)-2-HYDROXYBENZOYL)AMINO)-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL ESTER |
| ((2R,3S,6S,7R,8R)-8-butyl-3-((3-formamido-2-hydroxybenzoyl)amino)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl) 2-methylpropanoate |
| [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate |
| RefChem:113219 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5599 | 55.99% |
| Caco-2 | - | 0.7306 | 73.06% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6196 | 61.96% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | - | 0.5205 | 52.05% |
| OATP1B3 inhibitior | - | 0.3221 | 32.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9822 | 98.22% |
| BSEP inhibitior | + | 0.7967 | 79.67% |
| P-glycoprotein inhibitior | + | 0.6054 | 60.54% |
| P-glycoprotein substrate | + | 0.6955 | 69.55% |
| CYP3A4 substrate | + | 0.6288 | 62.88% |
| CYP2C9 substrate | + | 0.8087 | 80.87% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | + | 0.7091 | 70.91% |
| CYP2C9 inhibition | - | 0.8133 | 81.33% |
| CYP2C19 inhibition | - | 0.8694 | 86.94% |
| CYP2D6 inhibition | - | 0.9208 | 92.08% |
| CYP1A2 inhibition | - | 0.8678 | 86.78% |
| CYP2C8 inhibition | + | 0.6131 | 61.31% |
| CYP inhibitory promiscuity | - | 0.8405 | 84.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6944 | 69.44% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9513 | 95.13% |
| Skin irritation | - | 0.8123 | 81.23% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5376 | 53.76% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8430 | 84.30% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5538 | 55.38% |
| Acute Oral Toxicity (c) | III | 0.7574 | 75.74% |
| Estrogen receptor binding | + | 0.7734 | 77.34% |
| Androgen receptor binding | + | 0.7245 | 72.45% |
| Thyroid receptor binding | + | 0.6248 | 62.48% |
| Glucocorticoid receptor binding | + | 0.7656 | 76.56% |
| Aromatase binding | - | 0.5191 | 51.91% |
| PPAR gamma | + | 0.7452 | 74.52% |
| Honey bee toxicity | - | 0.8283 | 82.83% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9621 | 96.21% |
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 | 98.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.39% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.94% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.93% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.94% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.48% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.83% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.13% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.93% | 99.23% |
| CHEMBL3891 | P07384 | Calpain 1 | 89.49% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.08% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.88% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.27% | 94.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.20% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.87% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.60% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10323928 |
| LOTUS | LTS0168750 |
| wikiData | Q27256335 |