[2-Methoxy-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 4,5-dihydroxyhex-2-enoate
| Internal ID | 889381ab-401a-427e-a42d-f8ea16b8795e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [2-methoxy-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 4,5-dihydroxyhex-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O6/c1-13(2)7-11-18-22(5,28-18)20-14(3)8-10-17(21(20)26-6)27-19(25)12-9-16(24)15(4)23/h7,9,12,15-18,20-21,23-24H,3,8,10-11H2,1-2,4-6H3 |
| InChI Key | NCKMLMSPPSWVIH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O6 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [2-Methoxy-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 4,5-dihydroxyhex-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/125a7710-7ed6-11ee-a70b-59e9714a0aef.jpg "2D Structure of [2-Methoxy-4-methylidene-3-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl] 4,5-dihydroxyhex-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9209 | 92.09% |
| Caco-2 | - | 0.6831 | 68.31% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7862 | 78.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8690 | 86.90% |
| OATP1B3 inhibitior | + | 0.9155 | 91.55% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8035 | 80.35% |
| P-glycoprotein inhibitior | - | 0.5278 | 52.78% |
| P-glycoprotein substrate | - | 0.5721 | 57.21% |
| CYP3A4 substrate | + | 0.6727 | 67.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8927 | 89.27% |
| CYP3A4 inhibition | - | 0.7766 | 77.66% |
| CYP2C9 inhibition | - | 0.7372 | 73.72% |
| CYP2C19 inhibition | - | 0.6394 | 63.94% |
| CYP2D6 inhibition | - | 0.9239 | 92.39% |
| CYP1A2 inhibition | - | 0.8278 | 82.78% |
| CYP2C8 inhibition | - | 0.5724 | 57.24% |
| CYP inhibitory promiscuity | - | 0.8942 | 89.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.9257 | 92.57% |
| Skin irritation | - | 0.6408 | 64.08% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4170 | 41.70% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5194 | 51.94% |
| skin sensitisation | - | 0.6452 | 64.52% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6703 | 67.03% |
| Acute Oral Toxicity (c) | III | 0.5890 | 58.90% |
| Estrogen receptor binding | + | 0.7980 | 79.80% |
| Androgen receptor binding | + | 0.6196 | 61.96% |
| Thyroid receptor binding | + | 0.6418 | 64.18% |
| Glucocorticoid receptor binding | + | 0.7535 | 75.35% |
| Aromatase binding | + | 0.5806 | 58.06% |
| PPAR gamma | + | 0.6131 | 61.31% |
| Honey bee toxicity | - | 0.6895 | 68.95% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.8898 | 88.98% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.09% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.39% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.38% | 83.82% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 93.51% | 97.28% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.06% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.22% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.47% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.20% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.82% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.36% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.50% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.15% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.59% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.73% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.53% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.23% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.11% | 94.08% |
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 | 162918998 |
| LOTUS | LTS0245614 |
| wikiData | Q104172296 |