[6-(11-Hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate
| Internal ID | 08070bb8-3ef2-4b68-ad3f-b0506696f466 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [6-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O5/c1-16(11-8-13-23(5,6)27)9-7-10-17(2)12-14-24-20(26)15-18(3)21(22(24)29-24)28-19(4)25/h9,12,15,21-22,27H,7-8,10-11,13-14H2,1-6H3 |
| InChI Key | UDCFQVYVEMPFKM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [6-(11-Hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/274d8940-876a-11ee-aef9-cf08dfa4006a.jpg "2D Structure of [6-(11-Hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9596 | 95.96% |
| Caco-2 | - | 0.5790 | 57.90% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7480 | 74.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8514 | 85.14% |
| OATP1B3 inhibitior | + | 0.8777 | 87.77% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9431 | 94.31% |
| P-glycoprotein inhibitior | + | 0.7680 | 76.80% |
| P-glycoprotein substrate | - | 0.5390 | 53.90% |
| CYP3A4 substrate | + | 0.6683 | 66.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8949 | 89.49% |
| CYP3A4 inhibition | - | 0.5559 | 55.59% |
| CYP2C9 inhibition | - | 0.5755 | 57.55% |
| CYP2C19 inhibition | - | 0.6112 | 61.12% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.7458 | 74.58% |
| CYP2C8 inhibition | + | 0.4687 | 46.87% |
| CYP inhibitory promiscuity | - | 0.9589 | 95.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9259 | 92.59% |
| Carcinogenicity (trinary) | Non-required | 0.6787 | 67.87% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9267 | 92.67% |
| Skin irritation | - | 0.5273 | 52.73% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8035 | 80.35% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7208 | 72.08% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5604 | 56.04% |
| Acute Oral Toxicity (c) | III | 0.4801 | 48.01% |
| Estrogen receptor binding | + | 0.6062 | 60.62% |
| Androgen receptor binding | + | 0.5775 | 57.75% |
| Thyroid receptor binding | + | 0.6836 | 68.36% |
| Glucocorticoid receptor binding | + | 0.7506 | 75.06% |
| Aromatase binding | + | 0.6049 | 60.49% |
| PPAR gamma | + | 0.5255 | 52.55% |
| Honey bee toxicity | - | 0.7558 | 75.58% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 | 97.92% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.74% | 97.25% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 95.06% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.45% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.14% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.06% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.85% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.80% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.60% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.24% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.55% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.58% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.15% | 94.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.50% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.36% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163063927 |
| LOTUS | LTS0012757 |
| wikiData | Q104198074 |