6-(5-Hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl)-3-methylcyclohex-2-en-1-one
| Internal ID | 37eea32c-9a85-4f07-8b9c-6974b5565c16 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-(5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl)-3-methylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O4/c1-10(2)14(19-18)7-8-15(4,17)12-6-5-11(3)9-13(12)16/h9,12,14,17-18H,1,5-8H2,2-4H3 |
| InChI Key | ZWBQQMVUSLJQFA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9755 | 97.55% |
| Caco-2 | + | 0.5144 | 51.44% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7655 | 76.55% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9146 | 91.46% |
| OATP1B3 inhibitior | + | 0.9236 | 92.36% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7415 | 74.15% |
| P-glycoprotein inhibitior | - | 0.9335 | 93.35% |
| P-glycoprotein substrate | - | 0.7578 | 75.78% |
| CYP3A4 substrate | + | 0.5951 | 59.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8791 | 87.91% |
| CYP3A4 inhibition | - | 0.6298 | 62.98% |
| CYP2C9 inhibition | - | 0.7826 | 78.26% |
| CYP2C19 inhibition | - | 0.7063 | 70.63% |
| CYP2D6 inhibition | - | 0.9180 | 91.80% |
| CYP1A2 inhibition | - | 0.8385 | 83.85% |
| CYP2C8 inhibition | - | 0.8090 | 80.90% |
| CYP inhibitory promiscuity | - | 0.9020 | 90.20% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7171 | 71.71% |
| Carcinogenicity (trinary) | Non-required | 0.6216 | 62.16% |
| Eye corrosion | - | 0.9751 | 97.51% |
| Eye irritation | - | 0.6865 | 68.65% |
| Skin irritation | - | 0.5288 | 52.88% |
| Skin corrosion | - | 0.9226 | 92.26% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4567 | 45.67% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6079 | 60.79% |
| skin sensitisation | - | 0.6318 | 63.18% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6401 | 64.01% |
| Acute Oral Toxicity (c) | III | 0.5132 | 51.32% |
| Estrogen receptor binding | - | 0.6491 | 64.91% |
| Androgen receptor binding | - | 0.5198 | 51.98% |
| Thyroid receptor binding | - | 0.5106 | 51.06% |
| Glucocorticoid receptor binding | + | 0.5851 | 58.51% |
| Aromatase binding | - | 0.6807 | 68.07% |
| PPAR gamma | - | 0.5729 | 57.29% |
| Honey bee toxicity | - | 0.7438 | 74.38% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 | 97.72% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.17% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.86% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.25% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.07% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.54% | 96.43% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.98% | 91.49% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.88% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.38% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.93% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.84% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.22% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73240779 |
| LOTUS | LTS0067244 |
| wikiData | Q105384806 |