[(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate
| Internal ID | a503eb77-f80a-4464-8b08-b42fc87eddf7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O7/c1-5-6-7-8-10-18(27-15(2)23)11-9-12-19-20(26)13-14-21(28-16(3)24)22(19)29-17(4)25/h9,11,18,21H,5-8,10,12-14H2,1-4H3/b11-9+/t18?,21-/m0/s1 |
| InChI Key | CMNJPOQNZUMCPC-LLXGPOICSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O7 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1s-2-acetyloxy-3-e-4-acetyloxydec-2-enyl-4-oxocyclohex-2-en-1-yl-acetate.jpg "2D Structure of [(1S)-2-acetyloxy-3-[(E)-4-acetyloxydec-2-enyl]-4-oxocyclohex-2-en-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.5160 | 51.60% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8099 | 80.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8874 | 88.74% |
| OATP1B3 inhibitior | + | 0.9571 | 95.71% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9675 | 96.75% |
| P-glycoprotein inhibitior | + | 0.7445 | 74.45% |
| P-glycoprotein substrate | - | 0.5505 | 55.05% |
| CYP3A4 substrate | + | 0.6379 | 63.79% |
| CYP2C9 substrate | - | 0.6021 | 60.21% |
| CYP2D6 substrate | - | 0.8931 | 89.31% |
| CYP3A4 inhibition | - | 0.7011 | 70.11% |
| CYP2C9 inhibition | - | 0.9222 | 92.22% |
| CYP2C19 inhibition | + | 0.5289 | 52.89% |
| CYP2D6 inhibition | - | 0.8629 | 86.29% |
| CYP1A2 inhibition | - | 0.8730 | 87.30% |
| CYP2C8 inhibition | - | 0.6246 | 62.46% |
| CYP inhibitory promiscuity | - | 0.8385 | 83.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8066 | 80.66% |
| Carcinogenicity (trinary) | Non-required | 0.5995 | 59.95% |
| Eye corrosion | - | 0.9703 | 97.03% |
| Eye irritation | - | 0.8441 | 84.41% |
| Skin irritation | - | 0.6786 | 67.86% |
| Skin corrosion | - | 0.9818 | 98.18% |
| Ames mutagenesis | - | 0.9037 | 90.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3814 | 38.14% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5199 | 51.99% |
| skin sensitisation | - | 0.8089 | 80.89% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5941 | 59.41% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5235 | 52.35% |
| Acute Oral Toxicity (c) | III | 0.5283 | 52.83% |
| Estrogen receptor binding | + | 0.6377 | 63.77% |
| Androgen receptor binding | - | 0.5162 | 51.62% |
| Thyroid receptor binding | - | 0.5870 | 58.70% |
| Glucocorticoid receptor binding | + | 0.7889 | 78.89% |
| Aromatase binding | - | 0.7126 | 71.26% |
| PPAR gamma | + | 0.5425 | 54.25% |
| Honey bee toxicity | - | 0.8527 | 85.27% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7814 | 78.14% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 | 98.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.96% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.68% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.59% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.33% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.46% | 89.63% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.47% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.74% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.60% | 82.69% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.20% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.04% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.92% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.46% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.12% | 91.81% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.79% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.44% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.49% | 89.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.23% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.21% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.38% | 95.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.28% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585552 |
| LOTUS | LTS0252163 |
| wikiData | Q77425023 |