[5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
| Internal ID | 5fe5c516-6c44-4b91-9dbc-4e5dd7c2fabd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC3=CCOC3=O)CCC=C2COC(=O)C)C |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CCC3=CCOC3=O)CCC=C2COC(=O)C)C |
| InChI | InChI=1S/C22H32O4/c1-15-8-11-22(4)18(14-26-16(2)23)6-5-7-19(22)21(15,3)12-9-17-10-13-25-20(17)24/h6,10,15,19H,5,7-9,11-14H2,1-4H3 |
| InChI Key | HDXWELYONRXJIT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fcae3780-8543-11ee-98ff-03bf1d7f21c8.jpg "2D Structure of [5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.7225 | 72.25% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7096 | 70.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8847 | 88.47% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9218 | 92.18% |
| P-glycoprotein inhibitior | + | 0.6077 | 60.77% |
| P-glycoprotein substrate | - | 0.7736 | 77.36% |
| CYP3A4 substrate | + | 0.6481 | 64.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9122 | 91.22% |
| CYP3A4 inhibition | - | 0.7367 | 73.67% |
| CYP2C9 inhibition | - | 0.7638 | 76.38% |
| CYP2C19 inhibition | - | 0.6859 | 68.59% |
| CYP2D6 inhibition | - | 0.8802 | 88.02% |
| CYP1A2 inhibition | - | 0.6423 | 64.23% |
| CYP2C8 inhibition | + | 0.4863 | 48.63% |
| CYP inhibitory promiscuity | - | 0.6338 | 63.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5788 | 57.88% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.8865 | 88.65% |
| Skin irritation | - | 0.6159 | 61.59% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7855 | 78.55% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5819 | 58.19% |
| skin sensitisation | - | 0.8212 | 82.12% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6578 | 65.78% |
| Acute Oral Toxicity (c) | III | 0.7129 | 71.29% |
| Estrogen receptor binding | + | 0.6198 | 61.98% |
| Androgen receptor binding | + | 0.6283 | 62.83% |
| Thyroid receptor binding | + | 0.6020 | 60.20% |
| Glucocorticoid receptor binding | + | 0.7555 | 75.55% |
| Aromatase binding | + | 0.5848 | 58.48% |
| PPAR gamma | + | 0.5425 | 54.25% |
| Honey bee toxicity | - | 0.7982 | 79.82% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5050 | 50.50% |
| 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 | 99.23% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.35% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.00% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.17% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.90% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.94% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.86% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.60% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.77% | 96.95% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.54% | 96.39% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.45% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.82% | 89.00% |
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 | 162842276 |
| LOTUS | LTS0119503 |
| wikiData | Q105026663 |