[4-acetyloxy-3-methyl-5-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
| Internal ID | 0111bdc0-3483-46ec-a2ce-984dfabf0fd7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [4-acetyloxy-3-methyl-5-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H50O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-29-21-30(34-27(7)32)20-26(6)31(29)35-28(8)33/h18,20-24H,9-17,19H2,1-8H3/b25-18+/t23-,24-/m0/s1 |
| InChI Key | RPJIXRJZUKTUGC-JHMAFAHISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H50O4 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 10.90 |
| Atomic LogP (AlogP) | 8.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [4-acetyloxy-3-methyl-5-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4-acetyloxy-3-methyl-5-e7s11s-371115-tetramethylhexadec-2-enylphenyl-acetate.jpg "2D Structure of [4-acetyloxy-3-methyl-5-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.4939 | 49.39% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9105 | 91.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9277 | 92.77% |
| OATP1B3 inhibitior | + | 0.8786 | 87.86% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9701 | 97.01% |
| P-glycoprotein inhibitior | + | 0.8116 | 81.16% |
| P-glycoprotein substrate | - | 0.7430 | 74.30% |
| CYP3A4 substrate | + | 0.5093 | 50.93% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8499 | 84.99% |
| CYP3A4 inhibition | - | 0.6444 | 64.44% |
| CYP2C9 inhibition | + | 0.5738 | 57.38% |
| CYP2C19 inhibition | + | 0.8109 | 81.09% |
| CYP2D6 inhibition | - | 0.8514 | 85.14% |
| CYP1A2 inhibition | + | 0.7153 | 71.53% |
| CYP2C8 inhibition | - | 0.7876 | 78.76% |
| CYP inhibitory promiscuity | - | 0.5053 | 50.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7105 | 71.05% |
| Carcinogenicity (trinary) | Non-required | 0.6558 | 65.58% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9003 | 90.03% |
| Skin irritation | - | 0.7731 | 77.31% |
| Skin corrosion | - | 0.9811 | 98.11% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7601 | 76.01% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6284 | 62.84% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5338 | 53.38% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8548 | 85.48% |
| Acute Oral Toxicity (c) | III | 0.5818 | 58.18% |
| Estrogen receptor binding | + | 0.7021 | 70.21% |
| Androgen receptor binding | + | 0.5337 | 53.37% |
| Thyroid receptor binding | - | 0.5819 | 58.19% |
| Glucocorticoid receptor binding | + | 0.6217 | 62.17% |
| Aromatase binding | + | 0.5806 | 58.06% |
| PPAR gamma | + | 0.5524 | 55.24% |
| Honey bee toxicity | - | 0.8612 | 86.12% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| 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 | 95.11% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.95% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.08% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.57% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.12% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.95% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.94% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.24% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.67% | 94.80% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.55% | 92.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.67% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.56% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.13% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.68% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.49% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.28% | 93.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.06% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163092620 |
| LOTUS | LTS0173297 |
| wikiData | Q105242716 |