Drimenol ester 6a
| Internal ID | 0136174e-135b-4653-92b7-bc2bc8df75cb |
| 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 hexadecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OCC1C(=CCC2C1(CCCC2(C)C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)OC[C@H]1C(=CCC2[C@@]1(CCCC2(C)C)C)C |
| InChI | InChI=1S/C31H56O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29(32)33-25-27-26(2)21-22-28-30(3,4)23-19-24-31(27,28)5/h21,27-28H,6-20,22-25H2,1-5H3/t27-,28?,31+/m0/s1 |
| InChI Key | BWVORMIFCYNAQK-NNNMJZHGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H56O2 |
| Molecular Weight | 460.80 g/mol |
| Exact Mass | 460.42803102 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 11.80 |
| Atomic LogP (AlogP) | 9.81 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5564 | 55.64% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5137 | 51.37% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8548 | 85.48% |
| OATP1B3 inhibitior | + | 0.8954 | 89.54% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8516 | 85.16% |
| P-glycoprotein inhibitior | + | 0.6151 | 61.51% |
| P-glycoprotein substrate | - | 0.7589 | 75.89% |
| CYP3A4 substrate | + | 0.6280 | 62.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8394 | 83.94% |
| CYP2C9 inhibition | - | 0.7701 | 77.01% |
| CYP2C19 inhibition | + | 0.5788 | 57.88% |
| CYP2D6 inhibition | - | 0.8790 | 87.90% |
| CYP1A2 inhibition | - | 0.7947 | 79.47% |
| CYP2C8 inhibition | + | 0.4944 | 49.44% |
| CYP inhibitory promiscuity | + | 0.6430 | 64.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Warning | 0.4915 | 49.15% |
| Eye corrosion | - | 0.9700 | 97.00% |
| Eye irritation | - | 0.6998 | 69.98% |
| Skin irritation | - | 0.7624 | 76.24% |
| Skin corrosion | - | 0.9891 | 98.91% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6511 | 65.11% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5768 | 57.68% |
| skin sensitisation | + | 0.5247 | 52.47% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6170 | 61.70% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7516 | 75.16% |
| Acute Oral Toxicity (c) | III | 0.5447 | 54.47% |
| Estrogen receptor binding | - | 0.5311 | 53.11% |
| Androgen receptor binding | - | 0.5297 | 52.97% |
| Thyroid receptor binding | - | 0.5517 | 55.17% |
| Glucocorticoid receptor binding | - | 0.4926 | 49.26% |
| Aromatase binding | - | 0.6218 | 62.18% |
| PPAR gamma | - | 0.4933 | 49.33% |
| Honey bee toxicity | - | 0.9482 | 94.82% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7738 | 77.38% |
| 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 | 98.26% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.65% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.99% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.94% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.54% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.30% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 91.15% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.76% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.23% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.16% | 90.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.95% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.73% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.42% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.36% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.12% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.83% | 95.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.34% | 96.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.70% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.76% | 94.73% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.90% | 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!
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| There are no matching plants. |
| PubChem | 139584927 |
| LOTUS | LTS0252694 |
| wikiData | Q77378218 |