Methyl (2z,6r,8r,9e)-3,6-epoxy-4,6,8-triethyl-2,4,9-dodecatrienoate
| Internal ID | db7284b1-895e-4bd1-8446-51bba8889655 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | methyl (2Z)-2-[(5R)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-ylidene]acetate |
| SMILES (Canonical) | CCC=CC(CC)CC1(C=C(C(=CC(=O)OC)O1)CC)CC |
| SMILES (Isomeric) | CC/C=C/[C@H](CC)C[C@@]1(C=C(/C(=C/C(=O)OC)/O1)CC)CC |
| InChI | InChI=1S/C19H30O3/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-19)12-18(20)21-5/h10-12,14-15H,6-9,13H2,1-5H3/b11-10+,17-12-/t15-,19+/m0/s1 |
| InChI Key | KQEJJCDYCOPPSL-NMKLUNCLSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H30O3 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| methyl (2z,6r,8r,9e)-3,6-epoxy-4,6,8-triethyl-2,4,9-dodecatrienoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.8366 | 83.66% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6608 | 66.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8140 | 81.40% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6725 | 67.25% |
| P-glycoprotein inhibitior | - | 0.6314 | 63.14% |
| P-glycoprotein substrate | - | 0.7693 | 76.93% |
| CYP3A4 substrate | + | 0.5676 | 56.76% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | - | 0.9415 | 94.15% |
| CYP2C9 inhibition | - | 0.7793 | 77.93% |
| CYP2C19 inhibition | - | 0.6277 | 62.77% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.7121 | 71.21% |
| CYP2C8 inhibition | - | 0.6793 | 67.93% |
| CYP inhibitory promiscuity | + | 0.5964 | 59.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5702 | 57.02% |
| Eye corrosion | - | 0.9081 | 90.81% |
| Eye irritation | - | 0.7712 | 77.12% |
| Skin irritation | - | 0.5950 | 59.50% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7188 | 71.88% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5220 | 52.20% |
| skin sensitisation | + | 0.5621 | 56.21% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5906 | 59.06% |
| Acute Oral Toxicity (c) | III | 0.6101 | 61.01% |
| Estrogen receptor binding | + | 0.6303 | 63.03% |
| Androgen receptor binding | + | 0.5409 | 54.09% |
| Thyroid receptor binding | + | 0.6881 | 68.81% |
| Glucocorticoid receptor binding | - | 0.5227 | 52.27% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6917 | 69.17% |
| Honey bee toxicity | - | 0.7242 | 72.42% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8872 | 88.72% |
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 | 97.21% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.37% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.00% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.25% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.26% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.98% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.49% | 89.63% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.26% | 90.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.65% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.63% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11573100 |
| LOTUS | LTS0218653 |
| wikiData | Q105144506 |