Methyl 2-[4-(8-acetyloxy-3,7,11-trimethyl-9-oxododeca-2,6,10-trienyl)-2,5-dihydroxyphenyl]acetate
| Internal ID | 8bead0d0-050f-4dcd-be1c-c971d949e302 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 2-[4-(8-acetyloxy-3,7,11-trimethyl-9-oxododeca-2,6,10-trienyl)-2,5-dihydroxyphenyl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34O7/c1-16(2)12-24(30)26(33-19(5)27)18(4)9-7-8-17(3)10-11-20-13-23(29)21(14-22(20)28)15-25(31)32-6/h9-10,12-14,26,28-29H,7-8,11,15H2,1-6H3 |
| InChI Key | OWAROFOLZBXPNQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O7 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of Methyl 2-[4-(8-acetyloxy-3,7,11-trimethyl-9-oxododeca-2,6,10-trienyl)-2,5-dihydroxyphenyl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-4-8-acetyloxy-3711-trimethyl-9-oxododeca-2610-trienyl-25-dihydroxyphenylacetate.jpg "2D Structure of Methyl 2-[4-(8-acetyloxy-3,7,11-trimethyl-9-oxododeca-2,6,10-trienyl)-2,5-dihydroxyphenyl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | - | 0.6124 | 61.24% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8846 | 88.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8925 | 89.25% |
| OATP1B3 inhibitior | + | 0.8057 | 80.57% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8261 | 82.61% |
| P-glycoprotein inhibitior | + | 0.8202 | 82.02% |
| P-glycoprotein substrate | - | 0.6432 | 64.32% |
| CYP3A4 substrate | + | 0.5490 | 54.90% |
| CYP2C9 substrate | - | 0.5698 | 56.98% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.5240 | 52.40% |
| CYP2C9 inhibition | - | 0.5577 | 55.77% |
| CYP2C19 inhibition | + | 0.6352 | 63.52% |
| CYP2D6 inhibition | - | 0.7963 | 79.63% |
| CYP1A2 inhibition | + | 0.6973 | 69.73% |
| CYP2C8 inhibition | - | 0.6515 | 65.15% |
| CYP inhibitory promiscuity | - | 0.8038 | 80.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7629 | 76.29% |
| Carcinogenicity (trinary) | Non-required | 0.7256 | 72.56% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8858 | 88.58% |
| Skin irritation | - | 0.7887 | 78.87% |
| Skin corrosion | - | 0.9686 | 96.86% |
| Ames mutagenesis | + | 0.5422 | 54.22% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6554 | 65.54% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6026 | 60.26% |
| skin sensitisation | - | 0.7158 | 71.58% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5974 | 59.74% |
| Acute Oral Toxicity (c) | III | 0.4387 | 43.87% |
| Estrogen receptor binding | + | 0.7964 | 79.64% |
| Androgen receptor binding | + | 0.5896 | 58.96% |
| Thyroid receptor binding | + | 0.5718 | 57.18% |
| Glucocorticoid receptor binding | + | 0.7624 | 76.24% |
| Aromatase binding | + | 0.6824 | 68.24% |
| PPAR gamma | + | 0.7409 | 74.09% |
| Honey bee toxicity | - | 0.8333 | 83.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 | 99.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.43% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.93% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.76% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.64% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.38% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.31% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.93% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.96% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.16% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.63% | 94.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.06% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.98% | 89.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.79% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.18% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.09% | 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 | 73821838 |
| LOTUS | LTS0272120 |
| wikiData | Q105201828 |