(14-Acetyloxy-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl) propanoate
| Internal ID | bb73d521-5014-4898-a320-ed41afb950f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (14-acetyloxy-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl) propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O7/c1-7-22(27)31-21-10-8-14(2)13-25(29)19(16(4)23(28)32-25)12-18-15(3)9-11-20(24(18,21)6)30-17(5)26/h9,13,18,20-21,29H,7-8,10-12H2,1-6H3 |
| InChI Key | WKGXOOPPELFFLY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (14-Acetyloxy-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl) propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c429efa0-83ce-11ee-bb28-dd3efb4e218e.jpg "2D Structure of (14-Acetyloxy-7-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl) propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.6316 | 63.16% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7376 | 73.76% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8281 | 82.81% |
| OATP1B3 inhibitior | - | 0.2191 | 21.91% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9473 | 94.73% |
| P-glycoprotein inhibitior | + | 0.8321 | 83.21% |
| P-glycoprotein substrate | - | 0.5828 | 58.28% |
| CYP3A4 substrate | + | 0.7040 | 70.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8959 | 89.59% |
| CYP3A4 inhibition | + | 0.5538 | 55.38% |
| CYP2C9 inhibition | - | 0.6758 | 67.58% |
| CYP2C19 inhibition | - | 0.7145 | 71.45% |
| CYP2D6 inhibition | - | 0.9374 | 93.74% |
| CYP1A2 inhibition | + | 0.5791 | 57.91% |
| CYP2C8 inhibition | + | 0.5306 | 53.06% |
| CYP inhibitory promiscuity | - | 0.7281 | 72.81% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5705 | 57.05% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8570 | 85.70% |
| Skin irritation | + | 0.5981 | 59.81% |
| Skin corrosion | - | 0.8724 | 87.24% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7225 | 72.25% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8179 | 81.79% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6645 | 66.45% |
| Acute Oral Toxicity (c) | II | 0.4169 | 41.69% |
| Estrogen receptor binding | + | 0.8940 | 89.40% |
| Androgen receptor binding | + | 0.6090 | 60.90% |
| Thyroid receptor binding | + | 0.6360 | 63.60% |
| Glucocorticoid receptor binding | + | 0.8595 | 85.95% |
| Aromatase binding | + | 0.7743 | 77.43% |
| PPAR gamma | + | 0.8266 | 82.66% |
| Honey bee toxicity | - | 0.7823 | 78.23% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 | 99.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.30% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.72% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.50% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.95% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.78% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.86% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.95% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.73% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.36% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.63% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.20% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.89% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.76% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.12% | 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 | 73809213 |
| LOTUS | LTS0133062 |
| wikiData | Q105307346 |