[(5S,8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate
| Internal ID | 347363ed-f622-40fa-bc5e-3f497ad5a36e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(5S,8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate |
| SMILES (Canonical) | CC1CCC=C(CC(C(C2C=C(CC(=O)C1)C(=O)O2)C(C)C)OC(=O)C)C |
| SMILES (Isomeric) | C[C@H]1CC/C=C(/C[C@H]([C@H]([C@H]2C=C(CC(=O)C1)C(=O)O2)C(C)C)OC(=O)C)\C |
| InChI | InChI=1S/C22H32O5/c1-13(2)21-19(26-16(5)23)10-15(4)8-6-7-14(3)9-18(24)11-17-12-20(21)27-22(17)25/h8,12-14,19-21H,6-7,9-11H2,1-5H3/b15-8+/t14-,19+,20+,21+/m0/s1 |
| InChI Key | QWGSYRKRZRCPAG-COMGUSOZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O5 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(5S,8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/66fe70b0-86cc-11ee-9097-65c513c1e638.jpg "2D Structure of [(5S,8E,11R,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.5630 | 56.30% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7227 | 72.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9042 | 90.42% |
| OATP1B3 inhibitior | + | 0.8541 | 85.41% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5955 | 59.55% |
| P-glycoprotein inhibitior | - | 0.4521 | 45.21% |
| P-glycoprotein substrate | - | 0.6967 | 69.67% |
| CYP3A4 substrate | + | 0.6226 | 62.26% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.9043 | 90.43% |
| CYP3A4 inhibition | - | 0.7207 | 72.07% |
| CYP2C9 inhibition | - | 0.7497 | 74.97% |
| CYP2C19 inhibition | - | 0.7588 | 75.88% |
| CYP2D6 inhibition | - | 0.9372 | 93.72% |
| CYP1A2 inhibition | + | 0.6282 | 62.82% |
| CYP2C8 inhibition | - | 0.6455 | 64.55% |
| CYP inhibitory promiscuity | - | 0.8953 | 89.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6341 | 63.41% |
| Eye corrosion | - | 0.9485 | 94.85% |
| Eye irritation | - | 0.8701 | 87.01% |
| Skin irritation | - | 0.5494 | 54.94% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7565 | 75.65% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.7751 | 77.51% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5537 | 55.37% |
| Acute Oral Toxicity (c) | III | 0.5070 | 50.70% |
| Estrogen receptor binding | + | 0.5289 | 52.89% |
| Androgen receptor binding | - | 0.5596 | 55.96% |
| Thyroid receptor binding | - | 0.6415 | 64.15% |
| Glucocorticoid receptor binding | + | 0.6452 | 64.52% |
| Aromatase binding | - | 0.5233 | 52.33% |
| PPAR gamma | - | 0.5387 | 53.87% |
| Honey bee toxicity | - | 0.7409 | 74.09% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.24% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.61% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.46% | 94.80% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.61% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.07% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.75% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.38% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.36% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.79% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.28% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.01% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.89% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.53% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.20% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.05% | 95.89% |
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 | 163194505 |
| LOTUS | LTS0239890 |
| wikiData | Q105229168 |