Methyl 2-[2,5-dihydroxy-4-(3,7,11-trimethyl-9-oxododeca-2,6,10-trienyl)phenyl]acetate
| Internal ID | c42139a0-b9ec-42f2-bcbc-57ee16484899 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 2-[2,5-dihydroxy-4-(3,7,11-trimethyl-9-oxododeca-2,6,10-trienyl)phenyl]acetate |
| SMILES (Canonical) | CC(=CC(=O)CC(=CCCC(=CCC1=CC(=C(C=C1O)CC(=O)OC)O)C)C)C |
| SMILES (Isomeric) | CC(=CC(=O)CC(=CCCC(=CCC1=CC(=C(C=C1O)CC(=O)OC)O)C)C)C |
| InChI | InChI=1S/C24H32O5/c1-16(2)11-21(25)12-18(4)8-6-7-17(3)9-10-19-13-23(27)20(14-22(19)26)15-24(28)29-5/h8-9,11,13-14,26-27H,6-7,10,12,15H2,1-5H3 |
| InChI Key | DYVSMBJQKXZPCI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[2,5-dihydroxy-4-(3,7,11-trimethyl-9-oxododeca-2,6,10-trienyl)phenyl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-25-dihydroxy-4-3711-trimethyl-9-oxododeca-2610-trienylphenylacetate.jpg "2D Structure of Methyl 2-[2,5-dihydroxy-4-(3,7,11-trimethyl-9-oxododeca-2,6,10-trienyl)phenyl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9136 | 91.36% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9122 | 91.22% |
| OATP1B3 inhibitior | + | 0.8080 | 80.80% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7851 | 78.51% |
| P-glycoprotein inhibitior | + | 0.6502 | 65.02% |
| P-glycoprotein substrate | - | 0.7370 | 73.70% |
| CYP3A4 substrate | + | 0.5172 | 51.72% |
| CYP2C9 substrate | - | 0.5698 | 56.98% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | + | 0.5433 | 54.33% |
| CYP2C9 inhibition | - | 0.5646 | 56.46% |
| CYP2C19 inhibition | + | 0.5767 | 57.67% |
| CYP2D6 inhibition | - | 0.8144 | 81.44% |
| CYP1A2 inhibition | + | 0.7032 | 70.32% |
| CYP2C8 inhibition | - | 0.7120 | 71.20% |
| CYP inhibitory promiscuity | - | 0.7353 | 73.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7341 | 73.41% |
| Carcinogenicity (trinary) | Non-required | 0.7380 | 73.80% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.7915 | 79.15% |
| Skin irritation | - | 0.8112 | 81.12% |
| Skin corrosion | - | 0.9728 | 97.28% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4601 | 46.01% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6526 | 65.26% |
| skin sensitisation | - | 0.7012 | 70.12% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5714 | 57.14% |
| Acute Oral Toxicity (c) | III | 0.4060 | 40.60% |
| Estrogen receptor binding | + | 0.8171 | 81.71% |
| Androgen receptor binding | - | 0.5127 | 51.27% |
| Thyroid receptor binding | + | 0.5295 | 52.95% |
| Glucocorticoid receptor binding | + | 0.6224 | 62.24% |
| Aromatase binding | + | 0.5941 | 59.41% |
| PPAR gamma | + | 0.7532 | 75.32% |
| Honey bee toxicity | - | 0.8728 | 87.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| 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 | 99.04% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.31% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.71% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.54% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.02% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.65% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.16% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.01% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.50% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.42% | 92.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.00% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.79% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.51% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.85% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.67% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.58% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.40% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.88% | 90.00% |
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 | 73821839 |
| LOTUS | LTS0047272 |
| wikiData | Q104991619 |