[(4R,5R,6S,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2R)-2-methyl-3-oxopentanoate
| Internal ID | 85a5ed8f-90f1-44e0-8805-9ac288936d8f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | [(4R,5R,6S,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2R)-2-methyl-3-oxopentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O7/c1-9-17(24)12(4)21(29-22(27)13(5)18(25)10-2)15(7)20(26)14(6)19(11-3)28-16(8)23/h12-15,19,21H,9-11H2,1-8H3/t12-,13+,14+,15+,19-,21+/m0/s1 |
| InChI Key | BXPUQZCMXTUGDK-FRXYRZNBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H36O7 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(4R,5R,6S,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2R)-2-methyl-3-oxopentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4r5r6s8r9s-9-acetyloxy-468-trimethyl-37-dioxoundecan-5-yl-2r-2-methyl-3-oxopentanoate.jpg "2D Structure of [(4R,5R,6S,8R,9S)-9-acetyloxy-4,6,8-trimethyl-3,7-dioxoundecan-5-yl] (2R)-2-methyl-3-oxopentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9810 | 98.10% |
| Caco-2 | - | 0.5421 | 54.21% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7820 | 78.20% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9147 | 91.47% |
| OATP1B3 inhibitior | + | 0.9583 | 95.83% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6647 | 66.47% |
| P-glycoprotein inhibitior | + | 0.6677 | 66.77% |
| P-glycoprotein substrate | - | 0.8216 | 82.16% |
| CYP3A4 substrate | - | 0.5321 | 53.21% |
| CYP2C9 substrate | + | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.8999 | 89.99% |
| CYP2C9 inhibition | - | 0.8980 | 89.80% |
| CYP2C19 inhibition | - | 0.8850 | 88.50% |
| CYP2D6 inhibition | - | 0.9474 | 94.74% |
| CYP1A2 inhibition | - | 0.9260 | 92.60% |
| CYP2C8 inhibition | - | 0.8469 | 84.69% |
| CYP inhibitory promiscuity | - | 0.8744 | 87.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5251 | 52.51% |
| Carcinogenicity (trinary) | Non-required | 0.6701 | 67.01% |
| Eye corrosion | + | 0.8816 | 88.16% |
| Eye irritation | - | 0.8631 | 86.31% |
| Skin irritation | - | 0.7932 | 79.32% |
| Skin corrosion | - | 0.8856 | 88.56% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5894 | 58.94% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5593 | 55.93% |
| skin sensitisation | - | 0.8328 | 83.28% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.4614 | 46.14% |
| Acute Oral Toxicity (c) | III | 0.8866 | 88.66% |
| Estrogen receptor binding | + | 0.7480 | 74.80% |
| Androgen receptor binding | - | 0.4848 | 48.48% |
| Thyroid receptor binding | + | 0.5382 | 53.82% |
| Glucocorticoid receptor binding | + | 0.6174 | 61.74% |
| Aromatase binding | - | 0.4891 | 48.91% |
| PPAR gamma | + | 0.5866 | 58.66% |
| Honey bee toxicity | - | 0.8426 | 84.26% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7155 | 71.55% |
| Fish aquatic toxicity | + | 0.7608 | 76.08% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.30% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.88% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.88% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.44% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.59% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.23% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.11% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162914432 |
| LOTUS | LTS0164369 |
| wikiData | Q104948165 |