Methyl 2-[6-[2-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate
| Internal ID | ae4d8a23-6c88-4951-a230-22df7a991637 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 2-[6-[2-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O5/c1-14-8-7-10-18(3,4)20(14,22)13-12-19(5)11-9-16(24-25-19)15(2)17(21)23-6/h15-16,22H,1,7-13H2,2-6H3 |
| InChI Key | OHYYIYQJXHASNH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O5 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.94 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[6-[2-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-6-2-1-hydroxy-22-dimethyl-6-methylidenecyclohexylethyl-6-methyldioxan-3-ylpropanoate.jpg "2D Structure of Methyl 2-[6-[2-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9507 | 95.07% |
| Caco-2 | + | 0.6461 | 64.61% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7788 | 77.88% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8984 | 89.84% |
| OATP1B3 inhibitior | + | 0.8253 | 82.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6375 | 63.75% |
| P-glycoprotein inhibitior | - | 0.7154 | 71.54% |
| P-glycoprotein substrate | - | 0.7599 | 75.99% |
| CYP3A4 substrate | + | 0.6469 | 64.69% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.6208 | 62.08% |
| CYP2C9 inhibition | - | 0.7319 | 73.19% |
| CYP2C19 inhibition | - | 0.6901 | 69.01% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.8286 | 82.86% |
| CYP2C8 inhibition | - | 0.7985 | 79.85% |
| CYP inhibitory promiscuity | - | 0.9196 | 91.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8928 | 89.28% |
| Carcinogenicity (trinary) | Non-required | 0.6805 | 68.05% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.7430 | 74.30% |
| Skin irritation | - | 0.6036 | 60.36% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4489 | 44.89% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5143 | 51.43% |
| skin sensitisation | - | 0.7592 | 75.92% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7734 | 77.34% |
| Acute Oral Toxicity (c) | III | 0.4972 | 49.72% |
| Estrogen receptor binding | + | 0.6732 | 67.32% |
| Androgen receptor binding | + | 0.5641 | 56.41% |
| Thyroid receptor binding | + | 0.6895 | 68.95% |
| Glucocorticoid receptor binding | + | 0.7386 | 73.86% |
| Aromatase binding | + | 0.6482 | 64.82% |
| PPAR gamma | + | 0.5819 | 58.19% |
| Honey bee toxicity | - | 0.8338 | 83.38% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9839 | 98.39% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.42% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.48% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.70% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.03% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.16% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.52% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.21% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.39% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.18% | 95.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.72% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.71% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.86% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.80% | 95.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.33% | 95.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.30% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.96% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.29% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102572346 |
| LOTUS | LTS0134680 |
| wikiData | Q105192396 |