[(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate
| Internal ID | 01886b5b-c74d-462f-bc45-eb51deac786a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate |
| SMILES (Canonical) | CC1CCC=C2C1(C(C(=O)CC2)C(C)COC(=O)C)C |
| SMILES (Isomeric) | C[C@H]1CCC=C2[C@@]1([C@H](C(=O)CC2)[C@H](C)COC(=O)C)C |
| InChI | InChI=1S/C17H26O3/c1-11(10-20-13(3)18)16-15(19)9-8-14-7-5-6-12(2)17(14,16)4/h7,11-12,16H,5-6,8-10H2,1-4H3/t11-,12+,16+,17-/m1/s1 |
| InChI Key | LSIBEDRSTFWRIE-FCLUMBPUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H26O3 |
| Molecular Weight | 278.40 g/mol |
| Exact Mass | 278.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-1r8s8as-88a-dimethyl-2-oxo-134678-hexahydronaphthalen-1-ylpropyl-acetate.jpg "2D Structure of [(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.8004 | 80.04% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8802 | 88.02% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8712 | 87.12% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5091 | 50.91% |
| P-glycoprotein inhibitior | - | 0.6609 | 66.09% |
| P-glycoprotein substrate | - | 0.7741 | 77.41% |
| CYP3A4 substrate | + | 0.5840 | 58.40% |
| CYP2C9 substrate | - | 0.8017 | 80.17% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.8148 | 81.48% |
| CYP2C9 inhibition | - | 0.8303 | 83.03% |
| CYP2C19 inhibition | - | 0.6310 | 63.10% |
| CYP2D6 inhibition | - | 0.9265 | 92.65% |
| CYP1A2 inhibition | - | 0.8767 | 87.67% |
| CYP2C8 inhibition | - | 0.8287 | 82.87% |
| CYP inhibitory promiscuity | - | 0.7389 | 73.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4960 | 49.60% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.8947 | 89.47% |
| Skin irritation | - | 0.5960 | 59.60% |
| Skin corrosion | - | 0.9815 | 98.15% |
| Ames mutagenesis | - | 0.6478 | 64.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6716 | 67.16% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5415 | 54.15% |
| skin sensitisation | - | 0.7390 | 73.90% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5486 | 54.86% |
| Acute Oral Toxicity (c) | III | 0.8195 | 81.95% |
| Estrogen receptor binding | - | 0.6530 | 65.30% |
| Androgen receptor binding | - | 0.5065 | 50.65% |
| Thyroid receptor binding | - | 0.6066 | 60.66% |
| Glucocorticoid receptor binding | - | 0.5312 | 53.12% |
| Aromatase binding | - | 0.6771 | 67.71% |
| PPAR gamma | - | 0.6164 | 61.64% |
| Honey bee toxicity | - | 0.8773 | 87.73% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| 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 | 97.44% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.60% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.19% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.22% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.06% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.76% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.25% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.73% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.83% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.86% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.15% | 91.49% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.12% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45258435 |
| LOTUS | LTS0120603 |
| wikiData | Q105156546 |