[12-(Acetyloxymethyl)-7-hydroxy-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate
| Internal ID | 6291762d-76ae-403e-bf5c-ad8f79a1a507 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [12-(acetyloxymethyl)-7-hydroxy-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O8/c1-10(2)19(24)27-15-8-11(3)14(23)6-7-21(5)18(29-21)17-16(15)13(20(25)28-17)9-26-12(4)22/h11,14-15,17-18,23H,1,6-9H2,2-5H3 |
| InChI Key | DMNKBAKLQVXYMR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [12-(Acetyloxymethyl)-7-hydroxy-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/269a2de0-8629-11ee-9b79-c790aef9e5aa.jpg "2D Structure of [12-(Acetyloxymethyl)-7-hydroxy-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.4942 | 49.42% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7703 | 77.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8741 | 87.41% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5886 | 58.86% |
| BSEP inhibitior | + | 0.6647 | 66.47% |
| P-glycoprotein inhibitior | + | 0.6341 | 63.41% |
| P-glycoprotein substrate | - | 0.5781 | 57.81% |
| CYP3A4 substrate | + | 0.7006 | 70.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8960 | 89.60% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6193 | 61.93% |
| CYP2C19 inhibition | - | 0.8757 | 87.57% |
| CYP2D6 inhibition | - | 0.9430 | 94.30% |
| CYP1A2 inhibition | - | 0.7188 | 71.88% |
| CYP2C8 inhibition | - | 0.5623 | 56.23% |
| CYP inhibitory promiscuity | - | 0.9620 | 96.20% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5003 | 50.03% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.8903 | 89.03% |
| Skin irritation | + | 0.5273 | 52.73% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6222 | 62.22% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6463 | 64.63% |
| skin sensitisation | - | 0.8674 | 86.74% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6762 | 67.62% |
| Acute Oral Toxicity (c) | III | 0.4925 | 49.25% |
| Estrogen receptor binding | + | 0.6569 | 65.69% |
| Androgen receptor binding | + | 0.6395 | 63.95% |
| Thyroid receptor binding | - | 0.4935 | 49.35% |
| Glucocorticoid receptor binding | + | 0.8523 | 85.23% |
| Aromatase binding | + | 0.5506 | 55.06% |
| PPAR gamma | + | 0.6404 | 64.04% |
| Honey bee toxicity | - | 0.5934 | 59.34% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 | 97.76% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.95% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.82% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.21% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.04% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.83% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.27% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.98% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.01% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.76% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.09% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.18% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.61% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.40% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162856575 |
| LOTUS | LTS0159510 |
| wikiData | Q104985223 |