3-[2-(1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl)ethyl]-2H-furan-5-one
| Internal ID | 1cbc8743-dae5-4b2e-96c3-c392d4994347 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[2-(1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl)ethyl]-2H-furan-5-one |
| SMILES (Canonical) | CC1CCC2=C(C1(C)CCC3=CC(=O)OC3)CCCC2(C)C |
| SMILES (Isomeric) | CC1CCC2=C(C1(C)CCC3=CC(=O)OC3)CCCC2(C)C |
| InChI | InChI=1S/C20H30O2/c1-14-7-8-16-17(6-5-10-19(16,2)3)20(14,4)11-9-15-12-18(21)22-13-15/h12,14H,5-11,13H2,1-4H3 |
| InChI Key | GHFFEVBBQCPYNY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-[2-(1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl)ethyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-1255-tetramethyl-234678-hexahydronaphthalen-1-ylethyl-2h-furan-5-one.jpg "2D Structure of 3-[2-(1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl)ethyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8094 | 80.94% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6179 | 61.79% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8427 | 84.27% |
| OATP1B3 inhibitior | + | 0.8925 | 89.25% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7252 | 72.52% |
| P-glycoprotein inhibitior | - | 0.6881 | 68.81% |
| P-glycoprotein substrate | - | 0.7437 | 74.37% |
| CYP3A4 substrate | + | 0.5952 | 59.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9102 | 91.02% |
| CYP3A4 inhibition | - | 0.8334 | 83.34% |
| CYP2C9 inhibition | - | 0.7615 | 76.15% |
| CYP2C19 inhibition | + | 0.5465 | 54.65% |
| CYP2D6 inhibition | - | 0.8826 | 88.26% |
| CYP1A2 inhibition | - | 0.5748 | 57.48% |
| CYP2C8 inhibition | - | 0.8220 | 82.20% |
| CYP inhibitory promiscuity | - | 0.5995 | 59.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5333 | 53.33% |
| Eye corrosion | - | 0.9768 | 97.68% |
| Eye irritation | - | 0.6235 | 62.35% |
| Skin irritation | - | 0.6377 | 63.77% |
| Skin corrosion | - | 0.9557 | 95.57% |
| Ames mutagenesis | - | 0.6564 | 65.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7000 | 70.00% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5606 | 56.06% |
| skin sensitisation | - | 0.5768 | 57.68% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8054 | 80.54% |
| Acute Oral Toxicity (c) | III | 0.7406 | 74.06% |
| Estrogen receptor binding | + | 0.5792 | 57.92% |
| Androgen receptor binding | + | 0.5909 | 59.09% |
| Thyroid receptor binding | + | 0.6157 | 61.57% |
| Glucocorticoid receptor binding | + | 0.6749 | 67.49% |
| Aromatase binding | - | 0.4918 | 49.18% |
| PPAR gamma | + | 0.5658 | 56.58% |
| Honey bee toxicity | - | 0.7939 | 79.39% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.65% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.42% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.26% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.65% | 82.69% |
| CHEMBL240 | Q12809 | HERG | 92.14% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.33% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.83% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.56% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.34% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.22% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.73% | 94.75% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.52% | 96.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.49% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.84% | 95.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.75% | 96.77% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.10% | 91.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.76% | 89.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.32% | 92.51% |
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 | 72957163 |
| LOTUS | LTS0039785 |
| wikiData | Q105008481 |