(1,7-Dimethyl-6-oxo-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-11-yl)methyl acetate
| Internal ID | 0cfb97c0-7a87-4d37-8e5b-6fc563f78b92 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (1,7-dimethyl-6-oxo-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-11-yl)methyl acetate |
| SMILES (Canonical) | CC1=C2CC3C(C4CC4C3(C5C2(O5)OC1=O)C)COC(=O)C |
| SMILES (Isomeric) | CC1=C2CC3C(C4CC4C3(C5C2(O5)OC1=O)C)COC(=O)C |
| InChI | InChI=1S/C17H20O5/c1-7-11-5-13-10(6-20-8(2)18)9-4-12(9)16(13,3)15-17(11,22-15)21-14(7)19/h9-10,12-13,15H,4-6H2,1-3H3 |
| InChI Key | JWXMBTIDQWEEBE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H20O5 |
| Molecular Weight | 304.34 g/mol |
| Exact Mass | 304.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1,7-Dimethyl-6-oxo-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-11-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/17-dimethyl-6-oxo-35-dioxapentacyclo84002404801214tetradec-7-en-11-ylmethyl-acetate.jpg "2D Structure of (1,7-Dimethyl-6-oxo-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-11-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.7586 | 75.86% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7691 | 76.91% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8945 | 89.45% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7776 | 77.76% |
| P-glycoprotein inhibitior | - | 0.6267 | 62.67% |
| P-glycoprotein substrate | - | 0.7723 | 77.23% |
| CYP3A4 substrate | + | 0.6781 | 67.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8926 | 89.26% |
| CYP3A4 inhibition | - | 0.7500 | 75.00% |
| CYP2C9 inhibition | - | 0.7828 | 78.28% |
| CYP2C19 inhibition | - | 0.7902 | 79.02% |
| CYP2D6 inhibition | - | 0.9345 | 93.45% |
| CYP1A2 inhibition | - | 0.7343 | 73.43% |
| CYP2C8 inhibition | - | 0.6378 | 63.78% |
| CYP inhibitory promiscuity | - | 0.6009 | 60.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5383 | 53.83% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.9055 | 90.55% |
| Skin irritation | - | 0.6179 | 61.79% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.7064 | 70.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5489 | 54.89% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5292 | 52.92% |
| skin sensitisation | - | 0.7280 | 72.80% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5279 | 52.79% |
| Acute Oral Toxicity (c) | III | 0.3410 | 34.10% |
| Estrogen receptor binding | + | 0.7712 | 77.12% |
| Androgen receptor binding | + | 0.7147 | 71.47% |
| Thyroid receptor binding | + | 0.6481 | 64.81% |
| Glucocorticoid receptor binding | + | 0.7652 | 76.52% |
| Aromatase binding | + | 0.6033 | 60.33% |
| PPAR gamma | + | 0.7205 | 72.05% |
| Honey bee toxicity | - | 0.7715 | 77.15% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.77% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.60% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.36% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.87% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.52% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.10% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.20% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.96% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.95% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.85% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.23% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.59% | 93.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.17% | 92.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.13% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 80.72% | 97.50% |
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 | 14287455 |
| LOTUS | LTS0018380 |
| wikiData | Q105136434 |