(14-Acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl) acetate
| Internal ID | 466a496d-3614-4a08-8f32-2e7eb50f3974 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl) acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(=CCC(C3(C(CCC(=C2)C)OC(=O)C)C)OC(=O)C)C)O)O |
| SMILES (Isomeric) | CC1C(=O)OC2C1(C(C3C(=CCC(C3(C(CCC(=C2)C)OC(=O)C)C)OC(=O)C)C)O)O |
| InChI | InChI=1S/C24H34O8/c1-12-7-9-17(30-15(4)25)23(6)18(31-16(5)26)10-8-13(2)20(23)21(27)24(29)14(3)22(28)32-19(24)11-12/h8,11,14,17-21,27,29H,7,9-10H2,1-6H3 |
| InChI Key | AZSZOYDZIJLBMC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O8 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (14-Acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/24dbc8e0-83c2-11ee-8d70-2b51ca95f45a.jpg "2D Structure of (14-Acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9667 | 96.67% |
| Caco-2 | - | 0.5569 | 55.69% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7133 | 71.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8863 | 88.63% |
| OATP1B3 inhibitior | + | 0.8974 | 89.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.8204 | 82.04% |
| P-glycoprotein inhibitior | + | 0.6011 | 60.11% |
| P-glycoprotein substrate | - | 0.7245 | 72.45% |
| CYP3A4 substrate | + | 0.6925 | 69.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8752 | 87.52% |
| CYP3A4 inhibition | - | 0.7929 | 79.29% |
| CYP2C9 inhibition | - | 0.8698 | 86.98% |
| CYP2C19 inhibition | - | 0.8617 | 86.17% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | + | 0.5587 | 55.87% |
| CYP2C8 inhibition | - | 0.6771 | 67.71% |
| CYP inhibitory promiscuity | - | 0.9541 | 95.41% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5187 | 51.87% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9032 | 90.32% |
| Skin irritation | + | 0.5622 | 56.22% |
| Skin corrosion | - | 0.8473 | 84.73% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5122 | 51.22% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5035 | 50.35% |
| skin sensitisation | - | 0.7871 | 78.71% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5693 | 56.93% |
| Acute Oral Toxicity (c) | III | 0.3477 | 34.77% |
| Estrogen receptor binding | + | 0.8077 | 80.77% |
| Androgen receptor binding | + | 0.6691 | 66.91% |
| Thyroid receptor binding | + | 0.5157 | 51.57% |
| Glucocorticoid receptor binding | + | 0.7496 | 74.96% |
| Aromatase binding | + | 0.6294 | 62.94% |
| PPAR gamma | + | 0.6639 | 66.39% |
| Honey bee toxicity | - | 0.7266 | 72.66% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9716 | 97.16% |
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 | 95.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.74% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.63% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.56% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.06% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.71% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.33% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.66% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.32% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.67% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.90% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.18% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.61% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.36% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.93% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73806215 |
| LOTUS | LTS0177642 |
| wikiData | Q104921910 |