Emericelloxide
| Internal ID | a4260d98-e966-4e0b-98b6-fa0699475d16 |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | 1-[7-hydroxy-4-(3-methylbut-2-enyl)-7bH-naphtho[1,2-b]oxiren-1a-yl]hexan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O3/c1-4-5-6-7-18(23)21-13-12-16-15(9-8-14(2)3)10-11-17(22)19(16)20(21)24-21/h8,10-13,20,22H,4-7,9H2,1-3H3 |
| InChI Key | UCRMMVOOLKOJII-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O3 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.7067 | 70.67% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5929 | 59.29% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.9640 | 96.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.5619 | 56.19% |
| P-glycoprotein inhibitior | - | 0.5235 | 52.35% |
| P-glycoprotein substrate | - | 0.5780 | 57.80% |
| CYP3A4 substrate | + | 0.5605 | 56.05% |
| CYP2C9 substrate | - | 0.7914 | 79.14% |
| CYP2D6 substrate | - | 0.7681 | 76.81% |
| CYP3A4 inhibition | - | 0.8475 | 84.75% |
| CYP2C9 inhibition | - | 0.5417 | 54.17% |
| CYP2C19 inhibition | + | 0.5705 | 57.05% |
| CYP2D6 inhibition | - | 0.8269 | 82.69% |
| CYP1A2 inhibition | + | 0.5589 | 55.89% |
| CYP2C8 inhibition | + | 0.4659 | 46.59% |
| CYP inhibitory promiscuity | + | 0.5051 | 50.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6095 | 60.95% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8745 | 87.45% |
| Skin irritation | - | 0.6870 | 68.70% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3856 | 38.56% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6551 | 65.51% |
| skin sensitisation | - | 0.5993 | 59.93% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6319 | 63.19% |
| Acute Oral Toxicity (c) | III | 0.6217 | 62.17% |
| Estrogen receptor binding | + | 0.7964 | 79.64% |
| Androgen receptor binding | + | 0.5736 | 57.36% |
| Thyroid receptor binding | + | 0.6750 | 67.50% |
| Glucocorticoid receptor binding | + | 0.8238 | 82.38% |
| Aromatase binding | + | 0.7625 | 76.25% |
| PPAR gamma | + | 0.8183 | 81.83% |
| Honey bee toxicity | - | 0.9054 | 90.54% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6129 | 61.29% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.20% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.63% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.93% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 95.81% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.40% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.04% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.58% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.54% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.02% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.63% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.82% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.67% | 96.61% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.65% | 92.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.38% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.71% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.98% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.29% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.07% | 92.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.69% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.24% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.07% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139589370 |
| LOTUS | LTS0253656 |
| wikiData | Q104198058 |