10-(4-Hydroperoxy-4-methylpent-2-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
| Internal ID | b6f22377-2ff3-4ac5-8b64-e50d385baea3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 10-(4-hydroperoxy-4-methylpent-2-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O4/c1-17(2,24-22)8-6-9-18(3)11-12-20(5)16(23-20)7-10-19(4,21)15-13-14(15)18/h6,8,14-16,21-22H,7,9-13H2,1-5H3 |
| InChI Key | QVXHUQXNTXETOI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O4 |
| Molecular Weight | 338.50 g/mol |
| Exact Mass | 338.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10-(4-Hydroperoxy-4-methylpent-2-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/10-4-hydroperoxy-4-methylpent-2-enyl-2710-trimethyl-6-oxatricyclo910057dodecan-2-ol.jpg "2D Structure of 10-(4-Hydroperoxy-4-methylpent-2-enyl)-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9666 | 96.66% |
| Caco-2 | + | 0.7251 | 72.51% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5236 | 52.36% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9004 | 90.04% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7097 | 70.97% |
| P-glycoprotein inhibitior | - | 0.8225 | 82.25% |
| P-glycoprotein substrate | - | 0.7221 | 72.21% |
| CYP3A4 substrate | + | 0.6625 | 66.25% |
| CYP2C9 substrate | - | 0.7723 | 77.23% |
| CYP2D6 substrate | - | 0.7884 | 78.84% |
| CYP3A4 inhibition | - | 0.5328 | 53.28% |
| CYP2C9 inhibition | - | 0.7334 | 73.34% |
| CYP2C19 inhibition | - | 0.6690 | 66.90% |
| CYP2D6 inhibition | - | 0.9258 | 92.58% |
| CYP1A2 inhibition | - | 0.6135 | 61.35% |
| CYP2C8 inhibition | - | 0.6660 | 66.60% |
| CYP inhibitory promiscuity | - | 0.8778 | 87.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7443 | 74.43% |
| Carcinogenicity (trinary) | Non-required | 0.6746 | 67.46% |
| Eye corrosion | - | 0.9575 | 95.75% |
| Eye irritation | - | 0.9626 | 96.26% |
| Skin irritation | - | 0.6280 | 62.80% |
| Skin corrosion | - | 0.8953 | 89.53% |
| Ames mutagenesis | - | 0.5345 | 53.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3767 | 37.67% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5300 | 53.00% |
| skin sensitisation | - | 0.6257 | 62.57% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5652 | 56.52% |
| Acute Oral Toxicity (c) | III | 0.6144 | 61.44% |
| Estrogen receptor binding | + | 0.7852 | 78.52% |
| Androgen receptor binding | - | 0.6529 | 65.29% |
| Thyroid receptor binding | + | 0.7714 | 77.14% |
| Glucocorticoid receptor binding | + | 0.8469 | 84.69% |
| Aromatase binding | + | 0.7703 | 77.03% |
| PPAR gamma | - | 0.5667 | 56.67% |
| Honey bee toxicity | - | 0.7398 | 73.98% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8966 | 89.66% |
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 | 99.25% | 97.25% |
| CHEMBL240 | Q12809 | HERG | 98.97% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.28% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.41% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.41% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.56% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.38% | 91.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.25% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.97% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.55% | 94.45% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.36% | 97.28% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.90% | 97.93% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.19% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.13% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.09% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.66% | 95.58% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.60% | 95.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.47% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.26% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.78% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.44% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72979576 |
| LOTUS | LTS0009257 |
| wikiData | Q105228986 |