[(1S,2S,3R,4R,7R,8R,11S,14Z,17S)-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate
| Internal ID | b1e6f1dd-bdb7-4d35-9829-99835387c7c5 |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | [(1S,2S,3R,4R,7R,8R,11S,14Z,17S)-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O5/c1-6-8-18(25)28-23(4)12-10-16-15(3)22(26)29-24(5)11-7-9-14(2)13-17-20(23)19(16)21(24)27-17/h9,15-17,19-21H,6-8,10-13H2,1-5H3/b14-9-/t15-,16+,17+,19+,20+,21+,23-,24+/m1/s1 |
| InChI Key | WFKXCGWVYJNIRE-XGLLRKHSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| NSC-734917 |
![2D Structure of [(1S,2S,3R,4R,7R,8R,11S,14Z,17S)-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/33de7040-85e7-11ee-b1e7-554c7bc01efc.jpg "2D Structure of [(1S,2S,3R,4R,7R,8R,11S,14Z,17S)-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-4-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.6196 | 61.96% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6862 | 68.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8362 | 83.62% |
| OATP1B3 inhibitior | + | 0.9024 | 90.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9334 | 93.34% |
| P-glycoprotein inhibitior | + | 0.7222 | 72.22% |
| P-glycoprotein substrate | - | 0.5443 | 54.43% |
| CYP3A4 substrate | + | 0.6660 | 66.60% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.6048 | 60.48% |
| CYP2C9 inhibition | - | 0.8011 | 80.11% |
| CYP2C19 inhibition | - | 0.7226 | 72.26% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.5889 | 58.89% |
| CYP2C8 inhibition | + | 0.5817 | 58.17% |
| CYP inhibitory promiscuity | - | 0.7918 | 79.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5360 | 53.60% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9043 | 90.43% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8922 | 89.22% |
| Ames mutagenesis | - | 0.7854 | 78.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7557 | 75.57% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5848 | 58.48% |
| skin sensitisation | - | 0.8221 | 82.21% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6771 | 67.71% |
| Acute Oral Toxicity (c) | III | 0.4572 | 45.72% |
| Estrogen receptor binding | + | 0.8794 | 87.94% |
| Androgen receptor binding | + | 0.6419 | 64.19% |
| Thyroid receptor binding | + | 0.6551 | 65.51% |
| Glucocorticoid receptor binding | + | 0.8386 | 83.86% |
| Aromatase binding | + | 0.6600 | 66.00% |
| PPAR gamma | + | 0.5954 | 59.54% |
| Honey bee toxicity | - | 0.8366 | 83.66% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.68% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.02% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.83% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.38% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.04% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.89% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.79% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.59% | 86.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.77% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.32% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.08% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.03% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.80% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.04% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.95% | 92.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.67% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.30% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.97% | 92.94% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.00% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.86% | 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 | 16099442 |
| LOTUS | LTS0007935 |
| wikiData | Q105303995 |