[(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate
| Internal ID | c0ebed73-279e-451b-82de-850cf437888c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | [(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O5/c1-15(2)21-13-11-16(3)9-8-10-17(4)22(27)14-12-18(5)23(28-19(6)25)24(21)29-20(7)26/h10-13,15,22-24,27H,8-9,14H2,1-7H3/b16-11+,17-10+,18-12+,21-13-/t22-,23+,24+/m0/s1 |
| InChI Key | BEGZWCKKXIZDII-GRHWUEBMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0ef3cb40-8654-11ee-a833-cfe24b6f2b80.jpg "2D Structure of [(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9784 | 97.84% |
| Caco-2 | + | 0.7446 | 74.46% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7868 | 78.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9380 | 93.80% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9383 | 93.83% |
| P-glycoprotein inhibitior | + | 0.7365 | 73.65% |
| P-glycoprotein substrate | - | 0.7436 | 74.36% |
| CYP3A4 substrate | + | 0.5568 | 55.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8736 | 87.36% |
| CYP3A4 inhibition | - | 0.8914 | 89.14% |
| CYP2C9 inhibition | - | 0.8472 | 84.72% |
| CYP2C19 inhibition | - | 0.8046 | 80.46% |
| CYP2D6 inhibition | - | 0.8806 | 88.06% |
| CYP1A2 inhibition | - | 0.7305 | 73.05% |
| CYP2C8 inhibition | - | 0.8534 | 85.34% |
| CYP inhibitory promiscuity | - | 0.9670 | 96.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8671 | 86.71% |
| Carcinogenicity (trinary) | Non-required | 0.7195 | 71.95% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.9050 | 90.50% |
| Skin irritation | - | 0.5132 | 51.32% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3846 | 38.46% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.5893 | 58.93% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5452 | 54.52% |
| Acute Oral Toxicity (c) | III | 0.5829 | 58.29% |
| Estrogen receptor binding | + | 0.6362 | 63.62% |
| Androgen receptor binding | - | 0.5913 | 59.13% |
| Thyroid receptor binding | + | 0.5147 | 51.47% |
| Glucocorticoid receptor binding | + | 0.7254 | 72.54% |
| Aromatase binding | - | 0.7078 | 70.78% |
| PPAR gamma | + | 0.6656 | 66.56% |
| Honey bee toxicity | - | 0.6965 | 69.65% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9665 | 96.65% |
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 | 96.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.69% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.10% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.87% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.28% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.92% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.57% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.14% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.48% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.24% | 98.75% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.11% | 97.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.07% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.25% | 96.95% |
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 | 24801759 |
| LOTUS | LTS0137141 |
| wikiData | Q104932865 |