methyl (2R)-2-[(3R,6R)-6-[2-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-6-methyldioxan-3-yl]propanoate
| Internal ID | cf066244-5d03-40c1-82ee-c32e5e2175cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl (2R)-2-[(3R,6R)-6-[2-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-6-methyldioxan-3-yl]propanoate |
| SMILES (Canonical) | CC(C1CCC(OO1)(C)CCC2C(=C)CCCC2(C)C)C(=O)OC |
| SMILES (Isomeric) | C[C@H]([C@H]1CC[C@@](OO1)(C)CC[C@H]2C(=C)CCCC2(C)C)C(=O)OC |
| InChI | InChI=1S/C20H34O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5)13-10-17(23-24-20)15(2)18(21)22-6/h15-17H,1,7-13H2,2-6H3/t15-,16+,17-,20-/m1/s1 |
| InChI Key | MYBJZJMUOIRKIX-AXVVYFOYSA-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) | 44.80 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.83 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of methyl (2R)-2-[(3R,6R)-6-[2-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-6-methyldioxan-3-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/787153b0-85d9-11ee-9fb4-35afb02010bf.jpg "2D Structure of methyl (2R)-2-[(3R,6R)-6-[2-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-6-methyldioxan-3-yl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | + | 0.6449 | 64.49% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6622 | 66.22% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8592 | 85.92% |
| OATP1B3 inhibitior | + | 0.8510 | 85.10% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5810 | 58.10% |
| P-glycoprotein inhibitior | - | 0.6055 | 60.55% |
| P-glycoprotein substrate | - | 0.7418 | 74.18% |
| CYP3A4 substrate | + | 0.6345 | 63.45% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.6073 | 60.73% |
| CYP2C9 inhibition | - | 0.7256 | 72.56% |
| CYP2C19 inhibition | - | 0.6683 | 66.83% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.6962 | 69.62% |
| CYP2C8 inhibition | - | 0.5788 | 57.88% |
| CYP inhibitory promiscuity | - | 0.7000 | 70.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.6564 | 65.64% |
| Eye corrosion | - | 0.9740 | 97.40% |
| Eye irritation | - | 0.7554 | 75.54% |
| Skin irritation | - | 0.6589 | 65.89% |
| Skin corrosion | - | 0.9726 | 97.26% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4561 | 45.61% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5734 | 57.34% |
| skin sensitisation | - | 0.6828 | 68.28% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6700 | 67.00% |
| Acute Oral Toxicity (c) | III | 0.5615 | 56.15% |
| Estrogen receptor binding | + | 0.6846 | 68.46% |
| Androgen receptor binding | - | 0.4915 | 49.15% |
| Thyroid receptor binding | + | 0.6727 | 67.27% |
| Glucocorticoid receptor binding | + | 0.7665 | 76.65% |
| Aromatase binding | + | 0.6266 | 62.66% |
| PPAR gamma | + | 0.6623 | 66.23% |
| Honey bee toxicity | - | 0.8415 | 84.15% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 | 97.76% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.87% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.99% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.34% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.67% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.94% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.14% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.16% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.06% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.88% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.31% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.90% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.16% | 97.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.39% | 92.78% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.06% | 93.03% |
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 | 163045057 |
| LOTUS | LTS0073193 |
| wikiData | Q105174768 |