[(1S,2R,4R,5S,8S,10S)-12-(acetyloxymethyl)-5-hydroxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (Z)-4-acetyloxy-3-methylbut-2-enoate
| Internal ID | ba07b467-9a53-406e-9974-c6bc2d8ae724 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(1S,2R,4R,5S,8S,10S)-12-(acetyloxymethyl)-5-hydroxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (Z)-4-acetyloxy-3-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H30O11/c1-11(9-31-13(3)25)6-19(29)33-17-7-12(2)16(27)8-18(28)24(5)22(35-24)21-20(17)15(23(30)34-21)10-32-14(4)26/h6,12,17-18,21-22,28H,7-10H2,1-5H3/b11-6-/t12-,17-,18-,21-,22+,24+/m0/s1 |
| InChI Key | NPOYUUHKBYTNAL-IAOCEVEXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H30O11 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4R,5S,8S,10S)-12-(acetyloxymethyl)-5-hydroxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (Z)-4-acetyloxy-3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/27550310-86eb-11ee-a237-1b0c24e95fcf.jpg "2D Structure of [(1S,2R,4R,5S,8S,10S)-12-(acetyloxymethyl)-5-hydroxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] (Z)-4-acetyloxy-3-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9829 | 98.29% |
| Caco-2 | - | 0.6874 | 68.74% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7443 | 74.43% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8466 | 84.66% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9013 | 90.13% |
| P-glycoprotein inhibitior | + | 0.7981 | 79.81% |
| P-glycoprotein substrate | + | 0.5755 | 57.55% |
| CYP3A4 substrate | + | 0.6806 | 68.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8959 | 89.59% |
| CYP3A4 inhibition | - | 0.8247 | 82.47% |
| CYP2C9 inhibition | - | 0.8401 | 84.01% |
| CYP2C19 inhibition | - | 0.8846 | 88.46% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.8385 | 83.85% |
| CYP2C8 inhibition | + | 0.4808 | 48.08% |
| CYP inhibitory promiscuity | - | 0.9650 | 96.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4424 | 44.24% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.9236 | 92.36% |
| Skin irritation | - | 0.5883 | 58.83% |
| Skin corrosion | - | 0.9331 | 93.31% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5630 | 56.30% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6542 | 65.42% |
| skin sensitisation | - | 0.7885 | 78.85% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7421 | 74.21% |
| Acute Oral Toxicity (c) | I | 0.3653 | 36.53% |
| Estrogen receptor binding | + | 0.7607 | 76.07% |
| Androgen receptor binding | + | 0.7213 | 72.13% |
| Thyroid receptor binding | - | 0.5159 | 51.59% |
| Glucocorticoid receptor binding | + | 0.8562 | 85.62% |
| Aromatase binding | + | 0.6229 | 62.29% |
| PPAR gamma | + | 0.6658 | 66.58% |
| Honey bee toxicity | - | 0.5275 | 52.75% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9636 | 96.36% |
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 | 97.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.44% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.77% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.12% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.61% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.68% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.12% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.34% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.65% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.45% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.08% | 98.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.01% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.52% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.97% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.22% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.06% | 91.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.66% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.29% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.21% | 90.17% |
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 | 163186700 |
| LOTUS | LTS0041942 |
| wikiData | Q105183277 |