(17-Acetyloxy-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-16-yl) acetate
| Internal ID | 784ad74d-bae3-4e70-9762-e1b9bb40a2fc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Abscisic acids and derivatives |
| IUPAC Name | (17-acetyloxy-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-16-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O8/c1-11(25)30-17-9-22(3,4)24(28)10-16-19-14(23(24,5)20(17)31-12(2)26)8-15-13(6-7-29-15)18(19)21(27)32-16/h6-7,14,16-20,28H,8-10H2,1-5H3 |
| InChI Key | GRGWZIRKSBCUHN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O8 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (17-Acetyloxy-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-16-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6e5f7a00-83e6-11ee-8fb7-b5799c44b8ba.jpg "2D Structure of (17-Acetyloxy-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-16-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.6000 | 60.00% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7568 | 75.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8898 | 88.98% |
| OATP1B3 inhibitior | - | 0.3368 | 33.68% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5998 | 59.98% |
| P-glycoprotein inhibitior | + | 0.6892 | 68.92% |
| P-glycoprotein substrate | - | 0.5638 | 56.38% |
| CYP3A4 substrate | + | 0.6837 | 68.37% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8421 | 84.21% |
| CYP3A4 inhibition | - | 0.5312 | 53.12% |
| CYP2C9 inhibition | - | 0.7547 | 75.47% |
| CYP2C19 inhibition | - | 0.7672 | 76.72% |
| CYP2D6 inhibition | - | 0.9507 | 95.07% |
| CYP1A2 inhibition | - | 0.6834 | 68.34% |
| CYP2C8 inhibition | + | 0.4662 | 46.62% |
| CYP inhibitory promiscuity | - | 0.9360 | 93.60% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5003 | 50.03% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9119 | 91.19% |
| Skin irritation | - | 0.6723 | 67.23% |
| Skin corrosion | - | 0.9297 | 92.97% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3719 | 37.19% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.7033 | 70.33% |
| skin sensitisation | - | 0.8493 | 84.93% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6585 | 65.85% |
| Acute Oral Toxicity (c) | I | 0.3719 | 37.19% |
| Estrogen receptor binding | + | 0.8370 | 83.70% |
| Androgen receptor binding | + | 0.7268 | 72.68% |
| Thyroid receptor binding | + | 0.5675 | 56.75% |
| Glucocorticoid receptor binding | + | 0.8018 | 80.18% |
| Aromatase binding | + | 0.5835 | 58.35% |
| PPAR gamma | + | 0.6512 | 65.12% |
| Honey bee toxicity | - | 0.7149 | 71.49% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.37% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.31% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.10% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.69% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.47% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.86% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.91% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.16% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.69% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.48% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.49% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.14% | 96.61% |
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 | 72798455 |
| LOTUS | LTS0031796 |
| wikiData | Q105015921 |