Emerone B
| Internal ID | 5064ce5b-1961-4b81-8cde-846fa381d1ba |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | (1S,2R,3S,12R,13S,16R)-2,16-dihydroxy-3,6,7,13,17,17-hexamethyl-4,8,19-trioxatetracyclo[14.2.1.03,12.05,10]nonadeca-5(10),6-diene-9,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O7/c1-10-7-8-22(26)20(4,5)17(23)16(29-22)18(24)21(6)14(10)9-13-15(28-21)11(2)12(3)27-19(13)25/h10,14,16,18,24,26H,7-9H2,1-6H3/t10-,14+,16+,18+,21-,22+/m0/s1 |
| InChI Key | QNQZYCSIYIBTGT-RGFUBJRLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL5183491 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9713 | 97.13% |
| Caco-2 | + | 0.6751 | 67.51% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8165 | 81.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9061 | 90.61% |
| OATP1B3 inhibitior | - | 0.3427 | 34.27% |
| MATE1 inhibitior | - | 0.7833 | 78.33% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | + | 0.6703 | 67.03% |
| P-glycoprotein inhibitior | - | 0.5071 | 50.71% |
| P-glycoprotein substrate | - | 0.6613 | 66.13% |
| CYP3A4 substrate | + | 0.6864 | 68.64% |
| CYP2C9 substrate | - | 0.5849 | 58.49% |
| CYP2D6 substrate | - | 0.8577 | 85.77% |
| CYP3A4 inhibition | - | 0.7785 | 77.85% |
| CYP2C9 inhibition | - | 0.8780 | 87.80% |
| CYP2C19 inhibition | - | 0.8786 | 87.86% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | - | 0.5406 | 54.06% |
| CYP2C8 inhibition | + | 0.4479 | 44.79% |
| CYP inhibitory promiscuity | - | 0.9700 | 97.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4863 | 48.63% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.8934 | 89.34% |
| Skin irritation | - | 0.6222 | 62.22% |
| Skin corrosion | - | 0.8903 | 89.03% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6535 | 65.35% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8754 | 87.54% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7198 | 71.98% |
| Acute Oral Toxicity (c) | I | 0.4089 | 40.89% |
| Estrogen receptor binding | + | 0.7395 | 73.95% |
| Androgen receptor binding | + | 0.6648 | 66.48% |
| Thyroid receptor binding | + | 0.5887 | 58.87% |
| Glucocorticoid receptor binding | + | 0.7534 | 75.34% |
| Aromatase binding | + | 0.6758 | 67.58% |
| PPAR gamma | + | 0.5901 | 59.01% |
| Honey bee toxicity | - | 0.8136 | 81.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 | 96.68% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.27% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.78% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.66% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.28% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.97% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.26% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.16% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.44% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.82% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682291 |
| LOTUS | LTS0119431 |
| wikiData | Q105224618 |