[(1R,4S,6R,10R,11R)-14-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
| Internal ID | b609fb35-59ba-4421-adff-1b9d56b68de9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | [(1R,4S,6R,10R,11R)-14-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O6/c1-14(2)7-9-20(28-16(4)25)19-13-27-23(29-17(5)26)22-15(3)8-10-21-24(6,30-21)12-11-18(19)22/h7,13,18,20-23H,3,8-12H2,1-2,4-6H3/t18-,20+,21+,22-,23+,24-/m0/s1 |
| InChI Key | PZLQIZLLFYIJLW-JZTXWIGVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1R,4S,6R,10R,11R)-14-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/58aa4ef0-7fc6-11ee-825d-0f66e6e68414.jpg "2D Structure of [(1R,4S,6R,10R,11R)-14-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9735 | 97.35% |
| Caco-2 | - | 0.5152 | 51.52% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7282 | 72.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8374 | 83.74% |
| OATP1B3 inhibitior | + | 0.8772 | 87.72% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9417 | 94.17% |
| P-glycoprotein inhibitior | + | 0.7100 | 71.00% |
| P-glycoprotein substrate | - | 0.6261 | 62.61% |
| CYP3A4 substrate | + | 0.6756 | 67.56% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.6325 | 63.25% |
| CYP2C9 inhibition | - | 0.7727 | 77.27% |
| CYP2C19 inhibition | - | 0.7726 | 77.26% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.6430 | 64.30% |
| CYP2C8 inhibition | + | 0.5790 | 57.90% |
| CYP inhibitory promiscuity | - | 0.9187 | 91.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6769 | 67.69% |
| Eye corrosion | - | 0.9740 | 97.40% |
| Eye irritation | - | 0.8765 | 87.65% |
| Skin irritation | - | 0.5885 | 58.85% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4751 | 47.51% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5538 | 55.38% |
| skin sensitisation | - | 0.6198 | 61.98% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6346 | 63.46% |
| Acute Oral Toxicity (c) | III | 0.6693 | 66.93% |
| Estrogen receptor binding | + | 0.8369 | 83.69% |
| Androgen receptor binding | + | 0.5973 | 59.73% |
| Thyroid receptor binding | + | 0.5874 | 58.74% |
| Glucocorticoid receptor binding | + | 0.8464 | 84.64% |
| Aromatase binding | + | 0.6108 | 61.08% |
| PPAR gamma | + | 0.7048 | 70.48% |
| Honey bee toxicity | - | 0.7791 | 77.91% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6155 | 61.55% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.21% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.93% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 92.09% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.16% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.94% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.47% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.41% | 98.95% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.13% | 97.28% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.74% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.31% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.52% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.35% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.42% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.08% | 95.56% |
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 | 162909477 |
| LOTUS | LTS0010669 |
| wikiData | Q105217024 |