3-[2-[(1S,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
| Internal ID | 8831a41c-2d81-458d-9ebb-b3a38755e41a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[2-[(1S,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one |
| SMILES (Canonical) | CC1CCC2C(=CCCC2(C)C)C1(C)CCC3=CC(=O)OC3 |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2C(=CCCC2(C)C)[C@@]1(C)CCC3=CC(=O)OC3 |
| 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/h6,12,14,16H,5,7-11,13H2,1-4H3/t14-,16-,20+/m1/s1 |
| InChI Key | UPYCZJSGFYRBFV-KKVAFCGZSA-N |
| Popularity | 1 reference 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 | 5.00 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-[2-[(1S,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-1s2r4as-1255-tetramethyl-2344a67-hexahydronaphthalen-1-ylethyl-2h-furan-5-one.jpg "2D Structure of 3-[2-[(1S,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7380 | 73.80% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6179 | 61.79% |
| OATP2B1 inhibitior | - | 0.8647 | 86.47% |
| OATP1B1 inhibitior | + | 0.8836 | 88.36% |
| OATP1B3 inhibitior | + | 0.8925 | 89.25% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7655 | 76.55% |
| P-glycoprotein inhibitior | - | 0.6014 | 60.14% |
| P-glycoprotein substrate | - | 0.6056 | 60.56% |
| CYP3A4 substrate | + | 0.6125 | 61.25% |
| 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 | - | 0.7040 | 70.40% |
| 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 | - | 0.8424 | 84.24% |
| Skin irritation | - | 0.6377 | 63.77% |
| Skin corrosion | - | 0.9557 | 95.57% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7405 | 74.05% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5305 | 53.05% |
| skin sensitisation | - | 0.5768 | 57.68% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6313 | 63.13% |
| Acute Oral Toxicity (c) | III | 0.7406 | 74.06% |
| Estrogen receptor binding | + | 0.6892 | 68.92% |
| Androgen receptor binding | + | 0.5592 | 55.92% |
| Thyroid receptor binding | + | 0.6230 | 62.30% |
| Glucocorticoid receptor binding | + | 0.7849 | 78.49% |
| Aromatase binding | + | 0.6565 | 65.65% |
| PPAR gamma | + | 0.5407 | 54.07% |
| Honey bee toxicity | - | 0.8748 | 87.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 | 96.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.42% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.70% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.43% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.15% | 93.40% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.12% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.96% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.87% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.84% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.29% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.19% | 97.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.98% | 83.57% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.29% | 98.59% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.36% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.85% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101681769 |
| LOTUS | LTS0160223 |
| wikiData | Q105277060 |