[3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-2-yl] acetate
| Internal ID | e038e0b7-6107-42d0-a410-d5cba0b8dfe0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O4/c1-14-7-10-18-21(3,4)11-6-12-22(18,5)17(14)9-8-16-13-19(24)26-20(16)25-15(2)23/h13,17-18,20H,1,6-12H2,2-5H3/t17-,18-,20?,22+/m0/s1 |
| InChI Key | GGNLRMHJOHXVED-GBZNYACQSA-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 | 5.20 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0641bbb0-8611-11ee-bf66-99ae9c4f3350.jpg "2D Structure of [3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-5-oxo-2H-furan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.5442 | 54.42% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6198 | 61.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7952 | 79.52% |
| OATP1B3 inhibitior | - | 0.4770 | 47.70% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7473 | 74.73% |
| P-glycoprotein inhibitior | + | 0.5983 | 59.83% |
| P-glycoprotein substrate | - | 0.7882 | 78.82% |
| CYP3A4 substrate | + | 0.6744 | 67.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9097 | 90.97% |
| CYP3A4 inhibition | - | 0.6084 | 60.84% |
| CYP2C9 inhibition | - | 0.6455 | 64.55% |
| CYP2C19 inhibition | - | 0.6237 | 62.37% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | - | 0.5259 | 52.59% |
| CYP2C8 inhibition | + | 0.5320 | 53.20% |
| CYP inhibitory promiscuity | - | 0.6650 | 66.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6188 | 61.88% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | - | 0.6684 | 66.84% |
| Skin irritation | - | 0.5523 | 55.23% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7941 | 79.41% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.6675 | 66.75% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4945 | 49.45% |
| Acute Oral Toxicity (c) | III | 0.6244 | 62.44% |
| Estrogen receptor binding | + | 0.8544 | 85.44% |
| Androgen receptor binding | + | 0.6468 | 64.68% |
| Thyroid receptor binding | + | 0.5741 | 57.41% |
| Glucocorticoid receptor binding | + | 0.8614 | 86.14% |
| Aromatase binding | + | 0.7154 | 71.54% |
| PPAR gamma | + | 0.7043 | 70.43% |
| Honey bee toxicity | - | 0.8160 | 81.60% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 | 98.17% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.95% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.31% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.19% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.09% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.21% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.77% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.51% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.50% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.24% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.05% | 91.07% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.22% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.44% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.43% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.39% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.06% | 99.23% |
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 | 101445553 |
| LOTUS | LTS0038190 |
| wikiData | Q105008216 |