methyl 2-[2,5-dihydroxy-4-[(2E,6E,8S)-8-hydroxy-3,7,11-trimethyl-9-oxododeca-2,6,10-trienyl]phenyl]acetate
| Internal ID | 1aa20058-c161-4643-adf7-ab1bda94478e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 2-[2,5-dihydroxy-4-[(2E,6E,8S)-8-hydroxy-3,7,11-trimethyl-9-oxododeca-2,6,10-trienyl]phenyl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O6/c1-15(2)11-22(27)24(29)17(4)8-6-7-16(3)9-10-18-12-21(26)19(13-20(18)25)14-23(28)30-5/h8-9,11-13,24-26,29H,6-7,10,14H2,1-5H3/b16-9+,17-8+/t24-/m0/s1 |
| InChI Key | BMWQZICHUPZIIN-JKKHDXHWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of methyl 2-[2,5-dihydroxy-4-[(2E,6E,8S)-8-hydroxy-3,7,11-trimethyl-9-oxododeca-2,6,10-trienyl]phenyl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/783c0360-8744-11ee-99b5-f5ef492d18e7.jpg "2D Structure of methyl 2-[2,5-dihydroxy-4-[(2E,6E,8S)-8-hydroxy-3,7,11-trimethyl-9-oxododeca-2,6,10-trienyl]phenyl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | - | 0.6287 | 62.87% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8846 | 88.46% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8963 | 89.63% |
| OATP1B3 inhibitior | + | 0.8057 | 80.57% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8187 | 81.87% |
| P-glycoprotein inhibitior | + | 0.6500 | 65.00% |
| P-glycoprotein substrate | - | 0.7171 | 71.71% |
| CYP3A4 substrate | + | 0.5275 | 52.75% |
| CYP2C9 substrate | - | 0.5783 | 57.83% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| 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 | - | 0.6921 | 69.21% |
| 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 | - | 0.8590 | 85.90% |
| Skin irritation | - | 0.7887 | 78.87% |
| Skin corrosion | - | 0.9686 | 96.86% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6681 | 66.81% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5776 | 57.76% |
| skin sensitisation | - | 0.7158 | 71.58% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7462 | 74.62% |
| Acute Oral Toxicity (c) | III | 0.4387 | 43.87% |
| Estrogen receptor binding | + | 0.8433 | 84.33% |
| Androgen receptor binding | - | 0.4910 | 49.10% |
| Thyroid receptor binding | + | 0.6257 | 62.57% |
| Glucocorticoid receptor binding | + | 0.7578 | 75.78% |
| Aromatase binding | + | 0.6973 | 69.73% |
| PPAR gamma | + | 0.7215 | 72.15% |
| Honey bee toxicity | - | 0.8627 | 86.27% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 | 99.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.06% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.89% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.11% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.44% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.28% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.02% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.96% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.63% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.23% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.29% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.01% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.34% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.45% | 89.00% |
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 | 10093354 |
| LOTUS | LTS0274306 |
| wikiData | Q104938627 |