(2,7-Diacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl) acetate
| Internal ID | d25b9486-c151-4d5e-a499-403e0c2e0aa6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2,7-diacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl) acetate |
| SMILES (Canonical) | CC1=CC2C3(C(C4C(=CCC(C4(C(CC1)OC(=O)C)C)OC(=O)C)C)OC(=O)C)C(O3)(C(=O)O2)C |
| SMILES (Isomeric) | CC1=CC2C3(C(C4C(=CCC(C4(C(CC1)OC(=O)C)C)OC(=O)C)C)OC(=O)C)C(O3)(C(=O)O2)C |
| InChI | InChI=1S/C26H34O9/c1-13-8-10-18(31-15(3)27)24(6)19(32-16(4)28)11-9-14(2)21(24)22(33-17(5)29)26-20(12-13)34-23(30)25(26,7)35-26/h9,12,18-22H,8,10-11H2,1-7H3 |
| InChI Key | GBZASDFVUGDNRC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O9 |
| Molecular Weight | 490.50 g/mol |
| Exact Mass | 490.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2,7-Diacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ed771fa0-84fd-11ee-b71a-9bff633655ab.jpg "2D Structure of (2,7-Diacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-9-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9829 | 98.29% |
| Caco-2 | - | 0.5541 | 55.41% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7317 | 73.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8872 | 88.72% |
| OATP1B3 inhibitior | + | 0.9095 | 90.95% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8200 | 82.00% |
| P-glycoprotein inhibitior | + | 0.8660 | 86.60% |
| P-glycoprotein substrate | - | 0.7947 | 79.47% |
| CYP3A4 substrate | + | 0.6494 | 64.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8649 | 86.49% |
| CYP3A4 inhibition | - | 0.7044 | 70.44% |
| CYP2C9 inhibition | - | 0.9202 | 92.02% |
| CYP2C19 inhibition | - | 0.8928 | 89.28% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.6231 | 62.31% |
| CYP2C8 inhibition | + | 0.4492 | 44.92% |
| CYP inhibitory promiscuity | - | 0.8566 | 85.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5131 | 51.31% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8734 | 87.34% |
| Skin irritation | - | 0.5405 | 54.05% |
| Skin corrosion | - | 0.8307 | 83.07% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | - | 0.7677 | 76.77% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6879 | 68.79% |
| Acute Oral Toxicity (c) | III | 0.3761 | 37.61% |
| Estrogen receptor binding | + | 0.8299 | 82.99% |
| Androgen receptor binding | + | 0.6938 | 69.38% |
| Thyroid receptor binding | + | 0.5958 | 59.58% |
| Glucocorticoid receptor binding | + | 0.8391 | 83.91% |
| Aromatase binding | + | 0.7168 | 71.68% |
| PPAR gamma | + | 0.7690 | 76.90% |
| Honey bee toxicity | - | 0.8355 | 83.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9734 | 97.34% |
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 | 95.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.23% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.43% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.43% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.34% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.06% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.96% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.98% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.63% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.54% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.64% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.09% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.73% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.29% | 100.00% |
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 | 73820341 |
| LOTUS | LTS0196144 |
| wikiData | Q105006166 |