3-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethenyl]-2H-furan-5-one
| Internal ID | 06dfabfa-b895-43a7-be8b-0a6a061758b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethenyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O3/c1-13-10-16(21)18-19(2,3)8-5-9-20(18,4)15(13)7-6-14-11-17(22)23-12-14/h6-7,10-11,15,18H,5,8-9,12H2,1-4H3 |
| InChI Key | FFMBCNCKQXNLJE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O3 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethenyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-2-2558a-tetramethyl-4-oxo-4a678-tetrahydro-1h-naphthalen-1-ylethenyl-2h-furan-5-one.jpg "2D Structure of 3-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethenyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.5485 | 54.85% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7682 | 76.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8597 | 85.97% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7802 | 78.02% |
| P-glycoprotein inhibitior | - | 0.6497 | 64.97% |
| P-glycoprotein substrate | - | 0.7627 | 76.27% |
| CYP3A4 substrate | + | 0.6121 | 61.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9097 | 90.97% |
| CYP3A4 inhibition | - | 0.8544 | 85.44% |
| CYP2C9 inhibition | - | 0.7625 | 76.25% |
| CYP2C19 inhibition | - | 0.6775 | 67.75% |
| CYP2D6 inhibition | - | 0.8863 | 88.63% |
| CYP1A2 inhibition | + | 0.5862 | 58.62% |
| CYP2C8 inhibition | - | 0.7507 | 75.07% |
| CYP inhibitory promiscuity | - | 0.6781 | 67.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5175 | 51.75% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9494 | 94.94% |
| Skin irritation | - | 0.5603 | 56.03% |
| Skin corrosion | - | 0.8986 | 89.86% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4400 | 44.00% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6211 | 62.11% |
| skin sensitisation | - | 0.5364 | 53.64% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4926 | 49.26% |
| Acute Oral Toxicity (c) | III | 0.6999 | 69.99% |
| Estrogen receptor binding | + | 0.7991 | 79.91% |
| Androgen receptor binding | + | 0.6400 | 64.00% |
| Thyroid receptor binding | + | 0.5863 | 58.63% |
| Glucocorticoid receptor binding | + | 0.7357 | 73.57% |
| Aromatase binding | + | 0.5997 | 59.97% |
| PPAR gamma | + | 0.6177 | 61.77% |
| Honey bee toxicity | - | 0.8185 | 81.85% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 94.45% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.27% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.68% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.64% | 86.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.40% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.30% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.83% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.81% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.13% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.51% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.83% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.95% | 94.73% |
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 | 75075037 |
| LOTUS | LTS0108858 |
| wikiData | Q104994554 |