[(E,3E)-3-(acetyloxymethylidene)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]pent-1-enyl] acetate
| Internal ID | def3ea15-dc64-432e-8180-47bff955a7b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(E,3E)-3-(acetyloxymethylidene)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]pent-1-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O4/c1-14-7-6-11-19(4,5)18(14)9-8-17(13-23-16(3)21)10-12-22-15(2)20/h10,12-13,18H,1,6-9,11H2,2-5H3/b12-10+,17-13+/t18-/m0/s1 |
| InChI Key | KWZKJJBRAGTOKZ-MHJWHSTPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H28O4 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(E,3E)-3-(acetyloxymethylidene)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]pent-1-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e3e-3-acetyloxymethylidene-5-1r-22-dimethyl-6-methylidenecyclohexylpent-1-enyl-acetate.jpg "2D Structure of [(E,3E)-3-(acetyloxymethylidene)-5-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]pent-1-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.6666 | 66.66% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7644 | 76.44% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8657 | 86.57% |
| OATP1B3 inhibitior | - | 0.2906 | 29.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8301 | 83.01% |
| P-glycoprotein inhibitior | - | 0.6335 | 63.35% |
| P-glycoprotein substrate | - | 0.7813 | 78.13% |
| CYP3A4 substrate | + | 0.5871 | 58.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8889 | 88.89% |
| CYP3A4 inhibition | - | 0.7024 | 70.24% |
| CYP2C9 inhibition | - | 0.7950 | 79.50% |
| CYP2C19 inhibition | - | 0.7981 | 79.81% |
| CYP2D6 inhibition | - | 0.9387 | 93.87% |
| CYP1A2 inhibition | - | 0.8702 | 87.02% |
| CYP2C8 inhibition | + | 0.4670 | 46.70% |
| CYP inhibitory promiscuity | - | 0.7757 | 77.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6950 | 69.50% |
| Carcinogenicity (trinary) | Non-required | 0.5892 | 58.92% |
| Eye corrosion | - | 0.9542 | 95.42% |
| Eye irritation | - | 0.8303 | 83.03% |
| Skin irritation | + | 0.5427 | 54.27% |
| Skin corrosion | - | 0.9925 | 99.25% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8088 | 80.88% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5106 | 51.06% |
| skin sensitisation | + | 0.7096 | 70.96% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5503 | 55.03% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7407 | 74.07% |
| Acute Oral Toxicity (c) | III | 0.7013 | 70.13% |
| Estrogen receptor binding | - | 0.5776 | 57.76% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.4913 | 49.13% |
| Glucocorticoid receptor binding | + | 0.7431 | 74.31% |
| Aromatase binding | + | 0.5863 | 58.63% |
| PPAR gamma | - | 0.6208 | 62.08% |
| Honey bee toxicity | - | 0.7981 | 79.81% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7455 | 74.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.72% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.62% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.76% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.42% | 95.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.52% | 97.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.41% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162897008 |
| LOTUS | LTS0239832 |
| wikiData | Q105147227 |