[(1R,2S,3S,4R,6S,8S,11E)-4-acetyloxy-11-[2-[(1R)-1-acetyloxy-3,3-dimethylcyclohexyl]ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate
| Internal ID | 0ceb7ad4-943e-4be6-8dd2-dd0dea12bda8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1R,2S,3S,4R,6S,8S,11E)-4-acetyloxy-11-[2-[(1R)-1-acetyloxy-3,3-dimethylcyclohexyl]ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C3C(OC2OC1OC(=O)C)OC(=O)C3=CCC4(CCCC(C4)(C)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@@H]2[C@H]\3[C@@H](O[C@H]2O[C@@H]1OC(=O)C)OC(=O)/C3=C/C[C@@]4(CCCC(C4)(C)C)OC(=O)C |
| InChI | InChI=1S/C24H32O10/c1-12(25)29-18-17-16-15(7-10-24(34-14(3)27)9-6-8-23(4,5)11-24)19(28)31-20(16)32-21(17)33-22(18)30-13(2)26/h7,16-18,20-22H,6,8-11H2,1-5H3/b15-7+/t16-,17-,18-,20+,21-,22-,24+/m0/s1 |
| InChI Key | NMUUJHGEYJKFAT-CWEIRSPRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O10 |
| Molecular Weight | 480.50 g/mol |
| Exact Mass | 480.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3S,4R,6S,8S,11E)-4-acetyloxy-11-[2-[(1R)-1-acetyloxy-3,3-dimethylcyclohexyl]ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d88a6530-85be-11ee-b030-a3c9971de5db.jpg "2D Structure of [(1R,2S,3S,4R,6S,8S,11E)-4-acetyloxy-11-[2-[(1R)-1-acetyloxy-3,3-dimethylcyclohexyl]ethylidene]-10-oxo-5,7,9-trioxatricyclo[6.3.0.02,6]undecan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | - | 0.6986 | 69.86% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7888 | 78.88% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8367 | 83.67% |
| OATP1B3 inhibitior | - | 0.3448 | 34.48% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8774 | 87.74% |
| P-glycoprotein inhibitior | + | 0.7244 | 72.44% |
| P-glycoprotein substrate | - | 0.6364 | 63.64% |
| CYP3A4 substrate | + | 0.6607 | 66.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8978 | 89.78% |
| CYP3A4 inhibition | - | 0.6361 | 63.61% |
| CYP2C9 inhibition | - | 0.8166 | 81.66% |
| CYP2C19 inhibition | - | 0.8225 | 82.25% |
| CYP2D6 inhibition | - | 0.9447 | 94.47% |
| CYP1A2 inhibition | - | 0.7197 | 71.97% |
| CYP2C8 inhibition | - | 0.5983 | 59.83% |
| CYP inhibitory promiscuity | - | 0.8302 | 83.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5285 | 52.85% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8802 | 88.02% |
| Skin irritation | - | 0.5124 | 51.24% |
| Skin corrosion | - | 0.8850 | 88.50% |
| Ames mutagenesis | - | 0.5291 | 52.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4031 | 40.31% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7623 | 76.23% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5507 | 55.07% |
| Acute Oral Toxicity (c) | III | 0.5115 | 51.15% |
| Estrogen receptor binding | + | 0.7526 | 75.26% |
| Androgen receptor binding | + | 0.6659 | 66.59% |
| Thyroid receptor binding | + | 0.5738 | 57.38% |
| Glucocorticoid receptor binding | + | 0.7193 | 71.93% |
| Aromatase binding | + | 0.6356 | 63.56% |
| PPAR gamma | + | 0.6760 | 67.60% |
| Honey bee toxicity | - | 0.7988 | 79.88% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 98.01% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.55% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.28% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.92% | 89.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.34% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.90% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.91% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.68% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.71% | 94.73% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.27% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.94% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.10% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.53% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.81% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.18% | 97.50% |
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 | 163188351 |
| LOTUS | LTS0249436 |
| wikiData | Q105181977 |