3-[2-[(1aS,4aR,5S,6R,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-2H-furan-5-one
| Internal ID | 1e602ef2-1cd1-49e8-9100-0dddb277604d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[2-[(1aS,4aR,5S,6R,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-14-6-10-20-13-18(20,2)8-4-5-16(20)19(14,3)9-7-15-11-17(21)22-12-15/h11,14,16H,4-10,12-13H2,1-3H3/t14-,16-,18+,19+,20+/m1/s1 |
| InChI Key | YSANDRPLTYFXMF-LYGKUDJVSA-N |
| Popularity | 2 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 | 5.60 |
| Atomic LogP (AlogP) | 4.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-[2-[(1aS,4aR,5S,6R,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/e8e8cb90-85e9-11ee-bff0-a13a5aea9a00.jpg "2D Structure of 3-[2-[(1aS,4aR,5S,6R,8aS)-1a,5,6-trimethyl-1,2,3,4,4a,6,7,8-octahydrocyclopropa[e]naphthalen-5-yl]ethyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.7240 | 72.40% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4935 | 49.35% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8616 | 86.16% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6908 | 69.08% |
| P-glycoprotein inhibitior | - | 0.7041 | 70.41% |
| P-glycoprotein substrate | - | 0.6926 | 69.26% |
| CYP3A4 substrate | + | 0.5979 | 59.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8149 | 81.49% |
| CYP2C9 inhibition | - | 0.7597 | 75.97% |
| CYP2C19 inhibition | + | 0.5286 | 52.86% |
| CYP2D6 inhibition | - | 0.8925 | 89.25% |
| CYP1A2 inhibition | + | 0.5799 | 57.99% |
| CYP2C8 inhibition | - | 0.7160 | 71.60% |
| CYP inhibitory promiscuity | - | 0.5970 | 59.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5629 | 56.29% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | - | 0.5973 | 59.73% |
| Skin irritation | - | 0.6289 | 62.89% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6800 | 68.00% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6231 | 62.31% |
| skin sensitisation | - | 0.6519 | 65.19% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4717 | 47.17% |
| Acute Oral Toxicity (c) | III | 0.6880 | 68.80% |
| Estrogen receptor binding | + | 0.8873 | 88.73% |
| Androgen receptor binding | + | 0.7426 | 74.26% |
| Thyroid receptor binding | + | 0.6060 | 60.60% |
| Glucocorticoid receptor binding | + | 0.8446 | 84.46% |
| Aromatase binding | + | 0.7728 | 77.28% |
| PPAR gamma | + | 0.5606 | 56.06% |
| Honey bee toxicity | - | 0.8358 | 83.58% |
| 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 | 97.07% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.16% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.98% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.86% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.10% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.93% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.03% | 83.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.03% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.85% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.38% | 93.99% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.36% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.80% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.70% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.62% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.46% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.08% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.04% | 97.14% |
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 | 21601298 |
| LOTUS | LTS0268355 |
| wikiData | Q105359488 |