6-Ketostearoyldrim
| Internal ID | 05bc80b3-b3e0-47c2-8449-40a52c5b3fef |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCC(=O)CCCCC(=O)OCC1C(=CCC2C1(CCCC2(C)C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCC(=O)CCCCC(=O)OC[C@H]1C(=CCC2[C@@]1(CCCC2(C)C)C)C |
| InChI | InChI=1S/C33H58O3/c1-6-7-8-9-10-11-12-13-14-15-19-28(34)20-16-17-21-31(35)36-26-29-27(2)22-23-30-32(3,4)24-18-25-33(29,30)5/h22,29-30H,6-21,23-26H2,1-5H3/t29-,30?,33+/m0/s1 |
| InChI Key | IDEOKXRBQCNLQH-CGAUKSQNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H58O3 |
| Molecular Weight | 502.80 g/mol |
| Exact Mass | 502.43859571 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 10.50 |
| Atomic LogP (AlogP) | 9.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6637 | 66.37% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7909 | 79.09% |
| OATP2B1 inhibitior | - | 0.5758 | 57.58% |
| OATP1B1 inhibitior | + | 0.8512 | 85.12% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9419 | 94.19% |
| P-glycoprotein inhibitior | + | 0.6737 | 67.37% |
| P-glycoprotein substrate | - | 0.6982 | 69.82% |
| CYP3A4 substrate | + | 0.6410 | 64.10% |
| CYP2C9 substrate | - | 0.8017 | 80.17% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.7083 | 70.83% |
| CYP2C9 inhibition | - | 0.6718 | 67.18% |
| CYP2C19 inhibition | + | 0.5180 | 51.80% |
| CYP2D6 inhibition | - | 0.8975 | 89.75% |
| CYP1A2 inhibition | - | 0.8345 | 83.45% |
| CYP2C8 inhibition | + | 0.5574 | 55.74% |
| CYP inhibitory promiscuity | + | 0.6960 | 69.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Warning | 0.4899 | 48.99% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.7344 | 73.44% |
| Skin irritation | - | 0.7627 | 76.27% |
| Skin corrosion | - | 0.9860 | 98.60% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5321 | 53.21% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5696 | 56.96% |
| skin sensitisation | - | 0.5289 | 52.89% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6451 | 64.51% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7541 | 75.41% |
| Acute Oral Toxicity (c) | III | 0.5912 | 59.12% |
| Estrogen receptor binding | - | 0.4749 | 47.49% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6005 | 60.05% |
| Glucocorticoid receptor binding | - | 0.4749 | 47.49% |
| Aromatase binding | - | 0.5737 | 57.37% |
| PPAR gamma | + | 0.5233 | 52.33% |
| Honey bee toxicity | - | 0.9330 | 93.30% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7538 | 75.38% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.20% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.14% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.20% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.63% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.54% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.45% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.04% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.85% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.76% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.61% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.52% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.95% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.73% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.62% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.05% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.01% | 96.43% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.71% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.76% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 82.36% | 89.76% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.25% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.29% | 97.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.11% | 91.81% |
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 | 139588267 |
| LOTUS | LTS0219518 |
| wikiData | Q105111302 |