Ajudazol A
| Internal ID | 9682f744-7420-4fea-bc5b-db7632580fcf |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (E)-N-[(2E,6Z,8Z)-11-[4-[(2S)-2-[(3S,4R)-4,8-dihydroxy-7-methyl-1-oxo-3,4-dihydroisochromen-3-yl]propyl]-1,3-oxazol-2-yl]dodeca-2,6,8,11-tetraenyl]-3-methoxy-N-methylbut-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H42N2O7/c1-22-16-17-27-29(30(22)38)34(40)43-32(31(27)39)24(3)19-26-21-42-33(35-26)23(2)15-13-11-9-7-8-10-12-14-18-36(5)28(37)20-25(4)41-6/h7,9,11-14,16-17,20-21,24,31-32,38-39H,2,8,10,15,18-19H2,1,3-6H3/b9-7-,13-11-,14-12+,25-20+/t24-,31+,32-/m0/s1 |
| InChI Key | CIWQMSHQAVWNOO-OPGPRAPUSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C34H42N2O7 |
| Molecular Weight | 590.70 g/mol |
| Exact Mass | 590.29920168 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.00 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| (E)-N-[(2E,6Z,8Z)-11-[4-[(2S)-2-[(3S,4R)-4,8-dihydroxy-7-methyl-1-oxo-3,4-dihydroisochromen-3-yl]propyl]-1,3-oxazol-2-yl]dodeca-2,6,8,11-tetraenyl]-3-methoxy-N-methylbut-2-enamide |
| (E)-N-((2E,6Z,8Z)-11-(4-((2S)-2-((3S,4R)-4,8-dihydroxy-7-methyl-1-oxo-3,4-dihydroisochromen-3-yl)propyl)-1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl)-3-methoxy-N-methylbut-2-enamide |
| RefChem:110323 |
| SCHEMBL30750787 |
| CHEBI:204968 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6260 | 62.60% |
| Caco-2 | - | 0.8289 | 82.89% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6859 | 68.59% |
| OATP2B1 inhibitior | + | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.8070 | 80.70% |
| OATP1B3 inhibitior | + | 0.9057 | 90.57% |
| MATE1 inhibitior | - | 0.8023 | 80.23% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9936 | 99.36% |
| P-glycoprotein inhibitior | + | 0.8274 | 82.74% |
| P-glycoprotein substrate | + | 0.7163 | 71.63% |
| CYP3A4 substrate | + | 0.7292 | 72.92% |
| CYP2C9 substrate | + | 0.6038 | 60.38% |
| CYP2D6 substrate | - | 0.8730 | 87.30% |
| CYP3A4 inhibition | - | 0.6819 | 68.19% |
| CYP2C9 inhibition | - | 0.8345 | 83.45% |
| CYP2C19 inhibition | - | 0.8278 | 82.78% |
| CYP2D6 inhibition | - | 0.9045 | 90.45% |
| CYP1A2 inhibition | - | 0.8152 | 81.52% |
| CYP2C8 inhibition | + | 0.6868 | 68.68% |
| CYP inhibitory promiscuity | - | 0.6339 | 63.39% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5030 | 50.30% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9313 | 93.13% |
| Skin irritation | - | 0.7692 | 76.92% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7909 | 79.09% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5835 | 58.35% |
| skin sensitisation | - | 0.8760 | 87.60% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5849 | 58.49% |
| Acute Oral Toxicity (c) | III | 0.6590 | 65.90% |
| Estrogen receptor binding | + | 0.8296 | 82.96% |
| Androgen receptor binding | + | 0.7625 | 76.25% |
| Thyroid receptor binding | + | 0.5825 | 58.25% |
| Glucocorticoid receptor binding | + | 0.7793 | 77.93% |
| Aromatase binding | + | 0.6274 | 62.74% |
| PPAR gamma | + | 0.7218 | 72.18% |
| Honey bee toxicity | - | 0.6669 | 66.69% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9745 | 97.45% |
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 | 98.35% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.00% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.00% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.72% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.64% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.40% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.27% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.32% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.72% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.39% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.26% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.16% | 96.90% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.09% | 96.39% |
| CHEMBL5028 | O14672 | ADAM10 | 81.36% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.31% | 91.07% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.27% | 96.67% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.44% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.32% | 86.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.19% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10416005 |
| LOTUS | LTS0070776 |
| wikiData | Q77421241 |