Emerone C
| Internal ID | 180dc2c3-4452-4d3d-8f5e-55cd77ab3325 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | (3S,4R,6S,7R,8R)-6-hydroxy-4-(1-hydroxy-3-methyl-2-oxobutyl)-3,6,7,13,14-pentamethyl-2,5,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O7/c1-9(2)15(22)16(23)18-20(6)14(11(4)21(7,25)28-18)8-13-17(27-20)10(3)12(5)26-19(13)24/h9,11,14,16,18,23,25H,8H2,1-7H3/t11-,14-,16?,18-,20+,21+/m1/s1 |
| InChI Key | JUCZQASQGNROHK-PTGDEUTISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O7 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (3S,4R,6S,7R,8R)-6-hydroxy-4-(1-hydroxy-3-methyl-2-oxobutyl)-3,6,7,13,14-pentamethyl-2,5,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),13-dien-11-one |
| (3S,4R,6S,7R,8R)-6-hydroxy-4-(1-hydroxy-3-methyl-2-oxobutyl)-3,6,7,13,14-pentamethyl-2,5,12-trioxatricyclo(8.4.0.03,8)tetradeca-1(10),13-dien-11-one |
| RefChem:136665 |
| CHEBI:227046 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9217 | 92.17% |
| Caco-2 | + | 0.5186 | 51.86% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7088 | 70.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9141 | 91.41% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6970 | 69.70% |
| P-glycoprotein inhibitior | - | 0.5256 | 52.56% |
| P-glycoprotein substrate | - | 0.5541 | 55.41% |
| CYP3A4 substrate | + | 0.6357 | 63.57% |
| CYP2C9 substrate | + | 0.8003 | 80.03% |
| CYP2D6 substrate | - | 0.8544 | 85.44% |
| CYP3A4 inhibition | - | 0.9400 | 94.00% |
| CYP2C9 inhibition | - | 0.6696 | 66.96% |
| CYP2C19 inhibition | - | 0.8817 | 88.17% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.6128 | 61.28% |
| CYP2C8 inhibition | - | 0.7286 | 72.86% |
| CYP inhibitory promiscuity | - | 0.8975 | 89.75% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6020 | 60.20% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8844 | 88.44% |
| Skin irritation | - | 0.6416 | 64.16% |
| Skin corrosion | - | 0.8864 | 88.64% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7123 | 71.23% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8320 | 83.20% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6838 | 68.38% |
| Acute Oral Toxicity (c) | III | 0.6072 | 60.72% |
| Estrogen receptor binding | + | 0.8135 | 81.35% |
| Androgen receptor binding | + | 0.6988 | 69.88% |
| Thyroid receptor binding | + | 0.5880 | 58.80% |
| Glucocorticoid receptor binding | + | 0.7169 | 71.69% |
| Aromatase binding | + | 0.5531 | 55.31% |
| PPAR gamma | + | 0.6398 | 63.98% |
| Honey bee toxicity | - | 0.8068 | 80.68% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9732 | 97.32% |
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 | 97.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.71% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.77% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.88% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.50% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.59% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.52% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.14% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.84% | 89.05% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.81% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.99% | 93.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.78% | 96.77% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.95% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.26% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.59% | 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 | 146682292 |
| LOTUS | LTS0193443 |
| wikiData | Q105135162 |