3-[2-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
| Internal ID | 4dee28a1-6ccd-4390-80e7-7bb25cbb2182 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[2-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC3=CC(=O)OC3O)CCCC2=C)C |
| SMILES (Isomeric) | CC1CCC2(C(C1(C)CCC3=CC(=O)OC3O)CCCC2=C)C |
| InChI | InChI=1S/C20H30O3/c1-13-6-5-7-16-19(13,3)10-8-14(2)20(16,4)11-9-15-12-17(21)23-18(15)22/h12,14,16,18,22H,1,5-11H2,2-4H3 |
| InChI Key | OSIVSEZZEFZSDB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-[2-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/72dcbd60-804c-11ee-8ba2-c73e8efacac9.jpg "2D Structure of 3-[2-(1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5260 | 52.60% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5145 | 51.45% |
| OATP2B1 inhibitior | - | 0.8643 | 86.43% |
| OATP1B1 inhibitior | + | 0.8099 | 80.99% |
| OATP1B3 inhibitior | - | 0.2179 | 21.79% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8484 | 84.84% |
| P-glycoprotein inhibitior | - | 0.6549 | 65.49% |
| P-glycoprotein substrate | - | 0.8421 | 84.21% |
| CYP3A4 substrate | + | 0.6184 | 61.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8948 | 89.48% |
| CYP3A4 inhibition | - | 0.5750 | 57.50% |
| CYP2C9 inhibition | - | 0.6587 | 65.87% |
| CYP2C19 inhibition | - | 0.5825 | 58.25% |
| CYP2D6 inhibition | - | 0.9462 | 94.62% |
| CYP1A2 inhibition | + | 0.5101 | 51.01% |
| CYP2C8 inhibition | - | 0.7472 | 74.72% |
| CYP inhibitory promiscuity | - | 0.7806 | 78.06% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5693 | 56.93% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.8772 | 87.72% |
| Skin irritation | + | 0.5227 | 52.27% |
| Skin corrosion | - | 0.9306 | 93.06% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6992 | 69.92% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5147 | 51.47% |
| skin sensitisation | - | 0.6617 | 66.17% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6956 | 69.56% |
| Acute Oral Toxicity (c) | III | 0.5142 | 51.42% |
| Estrogen receptor binding | + | 0.8719 | 87.19% |
| Androgen receptor binding | - | 0.4827 | 48.27% |
| Thyroid receptor binding | + | 0.7018 | 70.18% |
| Glucocorticoid receptor binding | + | 0.7848 | 78.48% |
| Aromatase binding | + | 0.7193 | 71.93% |
| PPAR gamma | - | 0.5218 | 52.18% |
| Honey bee toxicity | - | 0.8335 | 83.35% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.34% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.53% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.12% | 97.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.19% | 83.57% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.90% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.45% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.79% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.73% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.72% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.61% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.03% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.60% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.90% | 97.05% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.23% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85114141 |
| LOTUS | LTS0062310 |
| wikiData | Q105198948 |