[14-(1,2-Diacetyloxy-4-methylpent-3-enyl)-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
| Internal ID | 7e56bd08-28ae-493b-ba74-8c8197bf481c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | [14-(1,2-diacetyloxy-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/C26H36O8/c1-14(2)12-21(31-16(4)27)24(32-17(5)28)20-13-30-25(33-18(6)29)23-15(3)8-9-22-26(7,34-22)11-10-19(20)23/h12-13,19,21-25H,3,8-11H2,1-2,4-7H3 |
| InChI Key | LZOTVBPEWGLGQP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O8 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.14 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [14-(1,2-Diacetyloxy-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/2023/11/07d6e610-8343-11ee-b7d1-b1c69dc2b510.jpg "2D Structure of [14-(1,2-Diacetyloxy-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 | + | 0.9698 | 96.98% |
| Caco-2 | - | 0.6274 | 62.74% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7294 | 72.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8637 | 86.37% |
| OATP1B3 inhibitior | + | 0.9018 | 90.18% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9371 | 93.71% |
| P-glycoprotein inhibitior | + | 0.7865 | 78.65% |
| P-glycoprotein substrate | - | 0.5902 | 59.02% |
| CYP3A4 substrate | + | 0.6900 | 69.00% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.7263 | 72.63% |
| CYP2C9 inhibition | - | 0.8191 | 81.91% |
| CYP2C19 inhibition | - | 0.7906 | 79.06% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | - | 0.5948 | 59.48% |
| CYP2C8 inhibition | + | 0.5632 | 56.32% |
| CYP inhibitory promiscuity | - | 0.9558 | 95.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6489 | 64.89% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.8605 | 86.05% |
| Skin irritation | - | 0.5783 | 57.83% |
| Skin corrosion | - | 0.9179 | 91.79% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5778 | 57.78% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5460 | 54.60% |
| skin sensitisation | - | 0.6361 | 63.61% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5743 | 57.43% |
| Acute Oral Toxicity (c) | III | 0.6169 | 61.69% |
| Estrogen receptor binding | + | 0.7374 | 73.74% |
| Androgen receptor binding | + | 0.6670 | 66.70% |
| Thyroid receptor binding | + | 0.5584 | 55.84% |
| Glucocorticoid receptor binding | + | 0.7946 | 79.46% |
| Aromatase binding | + | 0.5391 | 53.91% |
| PPAR gamma | + | 0.6592 | 65.92% |
| Honey bee toxicity | - | 0.7075 | 70.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9835 | 98.35% |
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 | 96.93% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.15% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.02% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.06% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.45% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.21% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.51% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.41% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.07% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.07% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.53% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.41% | 89.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.39% | 97.28% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.86% | 85.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.72% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.44% | 93.56% |
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 | 72984201 |
| LOTUS | LTS0049018 |
| wikiData | Q105160048 |