1-Keto-4alpha,15-epoxyeudesm-11-ol
| Internal ID | 78860f6f-6305-4666-a1af-752cd5a32dd0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4R,4aR,6R,8aR)-6-(2-hydroxypropan-2-yl)-8a-methylspiro[3,4a,5,6,7,8-hexahydro-2H-naphthalene-4,2'-oxirane]-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-13(2,17)10-4-6-14(3)11(8-10)15(9-18-15)7-5-12(14)16/h10-11,17H,4-9H2,1-3H3/t10-,11-,14-,15+/m1/s1 |
| InChI Key | KOTXPXJERFWULV-FKGLVLAHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.7781 | 77.81% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8293 | 82.93% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9363 | 93.63% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5209 | 52.09% |
| BSEP inhibitior | - | 0.6805 | 68.05% |
| P-glycoprotein inhibitior | - | 0.9242 | 92.42% |
| P-glycoprotein substrate | - | 0.9235 | 92.35% |
| CYP3A4 substrate | + | 0.5736 | 57.36% |
| CYP2C9 substrate | - | 0.6403 | 64.03% |
| CYP2D6 substrate | - | 0.7949 | 79.49% |
| CYP3A4 inhibition | - | 0.6998 | 69.98% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.7177 | 71.77% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.6651 | 66.51% |
| CYP2C8 inhibition | - | 0.7344 | 73.44% |
| CYP inhibitory promiscuity | - | 0.9555 | 95.55% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6422 | 64.22% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.8323 | 83.23% |
| Skin irritation | - | 0.7033 | 70.33% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7680 | 76.80% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5337 | 53.37% |
| skin sensitisation | - | 0.7080 | 70.80% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.7028 | 70.28% |
| Acute Oral Toxicity (c) | III | 0.6106 | 61.06% |
| Estrogen receptor binding | - | 0.5388 | 53.88% |
| Androgen receptor binding | - | 0.6182 | 61.82% |
| Thyroid receptor binding | + | 0.5511 | 55.11% |
| Glucocorticoid receptor binding | + | 0.5854 | 58.54% |
| Aromatase binding | - | 0.7114 | 71.14% |
| PPAR gamma | - | 0.6020 | 60.20% |
| Honey bee toxicity | - | 0.8148 | 81.48% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9517 | 95.17% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.87% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.09% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.22% | 97.79% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 89.17% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.73% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.71% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.39% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.31% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.91% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.78% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.33% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.27% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.24% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.59% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122367716 |
| LOTUS | LTS0024107 |
| wikiData | Q77514492 |