(9-Acetyloxy-2,7,7,11,15-pentamethyl-5,17-dioxo-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-dien-3-yl) acetate
| Internal ID | 04ca3de2-6079-42cb-b6fc-7c6672fb3933 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (9-acetyloxy-2,7,7,11,15-pentamethyl-5,17-dioxo-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-dien-3-yl) acetate |
| SMILES (Canonical) | CC1=CC2=C(CC3C(O2)(CC(C4C3(C(CC(=O)OC4(C)C)OC(=O)C)C)OC(=O)C)C)C(=O)O1 |
| SMILES (Isomeric) | CC1=CC2=C(CC3C(O2)(CC(C4C3(C(CC(=O)OC4(C)C)OC(=O)C)C)OC(=O)C)C)C(=O)O1 |
| InChI | InChI=1S/C25H32O9/c1-12-8-16-15(22(29)30-12)9-18-24(6,33-16)11-17(31-13(2)26)21-23(4,5)34-20(28)10-19(25(18,21)7)32-14(3)27/h8,17-19,21H,9-11H2,1-7H3 |
| InChI Key | JIWKBWNNTKHAMQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O9 |
| Molecular Weight | 476.50 g/mol |
| Exact Mass | 476.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (9-Acetyloxy-2,7,7,11,15-pentamethyl-5,17-dioxo-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-dien-3-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9c335320-810e-11ee-bc8d-1bf2c7bd18b0.jpg "2D Structure of (9-Acetyloxy-2,7,7,11,15-pentamethyl-5,17-dioxo-6,12,16-trioxatetracyclo[9.8.0.02,8.013,18]nonadeca-13(18),14-dien-3-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.5522 | 55.22% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7037 | 70.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8884 | 88.84% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8375 | 83.75% |
| P-glycoprotein inhibitior | + | 0.8104 | 81.04% |
| P-glycoprotein substrate | - | 0.6665 | 66.65% |
| CYP3A4 substrate | + | 0.6809 | 68.09% |
| CYP2C9 substrate | + | 0.6268 | 62.68% |
| CYP2D6 substrate | - | 0.8677 | 86.77% |
| CYP3A4 inhibition | - | 0.7068 | 70.68% |
| CYP2C9 inhibition | - | 0.7741 | 77.41% |
| CYP2C19 inhibition | - | 0.7210 | 72.10% |
| CYP2D6 inhibition | - | 0.9439 | 94.39% |
| CYP1A2 inhibition | - | 0.6031 | 60.31% |
| CYP2C8 inhibition | + | 0.5991 | 59.91% |
| CYP inhibitory promiscuity | - | 0.9352 | 93.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.6838 | 68.38% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8560 | 85.60% |
| Skin irritation | - | 0.7645 | 76.45% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.6846 | 68.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3701 | 37.01% |
| Micronuclear | - | 0.6841 | 68.41% |
| Hepatotoxicity | - | 0.6128 | 61.28% |
| skin sensitisation | - | 0.8420 | 84.20% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5737 | 57.37% |
| Acute Oral Toxicity (c) | III | 0.5190 | 51.90% |
| Estrogen receptor binding | + | 0.8475 | 84.75% |
| Androgen receptor binding | + | 0.6879 | 68.79% |
| Thyroid receptor binding | + | 0.6158 | 61.58% |
| Glucocorticoid receptor binding | + | 0.8163 | 81.63% |
| Aromatase binding | + | 0.6711 | 67.11% |
| PPAR gamma | + | 0.7710 | 77.10% |
| Honey bee toxicity | - | 0.7558 | 75.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5550 | 55.50% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 98.41% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.75% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.79% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.17% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.29% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.46% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.11% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.07% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.80% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.77% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.20% | 93.04% |
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 | 163007769 |
| LOTUS | LTS0057140 |
| wikiData | Q104169582 |