[4-Hydroxy-5-methyl-2-(3,7,11-trimethyl-9-oxododeca-2,7-dienyl)phenyl] acetate
| Internal ID | 4557780e-0673-4ed4-b06d-e3002f9b98cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [4-hydroxy-5-methyl-2-(3,7,11-trimethyl-9-oxododeca-2,7-dienyl)phenyl] acetate |
| SMILES (Canonical) | CC1=CC(=C(C=C1O)CC=C(C)CCCC(=CC(=O)CC(C)C)C)OC(=O)C |
| SMILES (Isomeric) | CC1=CC(=C(C=C1O)CC=C(C)CCCC(=CC(=O)CC(C)C)C)OC(=O)C |
| InChI | InChI=1S/C24H34O4/c1-16(2)12-22(26)13-18(4)9-7-8-17(3)10-11-21-15-23(27)19(5)14-24(21)28-20(6)25/h10,13-16,27H,7-9,11-12H2,1-6H3 |
| InChI Key | ABJRGWIGTXMLIB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H34O4 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [4-Hydroxy-5-methyl-2-(3,7,11-trimethyl-9-oxododeca-2,7-dienyl)phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4-hydroxy-5-methyl-2-3711-trimethyl-9-oxododeca-27-dienylphenyl-acetate.jpg "2D Structure of [4-Hydroxy-5-methyl-2-(3,7,11-trimethyl-9-oxododeca-2,7-dienyl)phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.6891 | 68.91% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.9307 | 93.07% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8950 | 89.50% |
| OATP1B3 inhibitior | + | 0.8335 | 83.35% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9322 | 93.22% |
| P-glycoprotein inhibitior | + | 0.7050 | 70.50% |
| P-glycoprotein substrate | - | 0.6270 | 62.70% |
| CYP3A4 substrate | + | 0.5439 | 54.39% |
| CYP2C9 substrate | - | 0.5652 | 56.52% |
| CYP2D6 substrate | - | 0.8862 | 88.62% |
| CYP3A4 inhibition | - | 0.5330 | 53.30% |
| CYP2C9 inhibition | - | 0.5512 | 55.12% |
| CYP2C19 inhibition | + | 0.6822 | 68.22% |
| CYP2D6 inhibition | - | 0.8062 | 80.62% |
| CYP1A2 inhibition | + | 0.7000 | 70.00% |
| CYP2C8 inhibition | - | 0.6064 | 60.64% |
| CYP inhibitory promiscuity | - | 0.6817 | 68.17% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.7332 | 73.32% |
| Carcinogenicity (trinary) | Non-required | 0.7236 | 72.36% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8458 | 84.58% |
| Skin irritation | - | 0.7246 | 72.46% |
| Skin corrosion | - | 0.9723 | 97.23% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6898 | 68.98% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6165 | 61.65% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5503 | 55.03% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6503 | 65.03% |
| Acute Oral Toxicity (c) | III | 0.5427 | 54.27% |
| Estrogen receptor binding | + | 0.7778 | 77.78% |
| Androgen receptor binding | + | 0.5804 | 58.04% |
| Thyroid receptor binding | + | 0.6344 | 63.44% |
| Glucocorticoid receptor binding | + | 0.5930 | 59.30% |
| Aromatase binding | + | 0.6616 | 66.16% |
| PPAR gamma | + | 0.7112 | 71.12% |
| Honey bee toxicity | - | 0.8648 | 86.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 | 97.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.88% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.70% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.54% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.25% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.29% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.11% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.66% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.60% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.45% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.34% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.61% | 96.95% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.88% | 85.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.35% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.66% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73112492 |
| LOTUS | LTS0258285 |
| wikiData | Q104908643 |