5-Butan-2-yl-3-[[2-(2,3-dimethyloxiran-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,4-dione
| Internal ID | a0b86b99-d318-4cf1-a327-79c959737900 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines |
| IUPAC Name | 5-butan-2-yl-3-[[2-(2,3-dimethyloxiran-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H39NO4/c1-8-13(2)22-24(29)20(25(30)27(22)7)23(28)19-18-14(3)10-9-11-17(18)12-15(4)21(19)26(6)16(5)31-26/h12-14,16-19,21-22,28H,8-11H2,1-7H3 |
| InChI Key | HQUZDIJDDVGVJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H39NO4 |
| Molecular Weight | 429.60 g/mol |
| Exact Mass | 429.28790873 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-Butan-2-yl-3-[[2-(2,3-dimethyloxiran-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1d8028f0-7f6a-11ee-867a-af76572930e7.jpg "2D Structure of 5-Butan-2-yl-3-[[2-(2,3-dimethyloxiran-2-yl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9775 | 97.75% |
| Caco-2 | + | 0.6013 | 60.13% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.4509 | 45.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8378 | 83.78% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.6167 | 61.67% |
| P-glycoprotein substrate | - | 0.5382 | 53.82% |
| CYP3A4 substrate | + | 0.6495 | 64.95% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| CYP3A4 inhibition | - | 0.6603 | 66.03% |
| CYP2C9 inhibition | - | 0.6946 | 69.46% |
| CYP2C19 inhibition | - | 0.7306 | 73.06% |
| CYP2D6 inhibition | - | 0.9112 | 91.12% |
| CYP1A2 inhibition | - | 0.6781 | 67.81% |
| CYP2C8 inhibition | - | 0.7187 | 71.87% |
| CYP inhibitory promiscuity | - | 0.7390 | 73.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4619 | 46.19% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9359 | 93.59% |
| Skin irritation | - | 0.7465 | 74.65% |
| Skin corrosion | - | 0.8916 | 89.16% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4641 | 46.41% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5210 | 52.10% |
| skin sensitisation | - | 0.8316 | 83.16% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6106 | 61.06% |
| Acute Oral Toxicity (c) | III | 0.5341 | 53.41% |
| Estrogen receptor binding | + | 0.6625 | 66.25% |
| Androgen receptor binding | + | 0.7058 | 70.58% |
| Thyroid receptor binding | + | 0.5490 | 54.90% |
| Glucocorticoid receptor binding | + | 0.6836 | 68.36% |
| Aromatase binding | + | 0.5758 | 57.58% |
| PPAR gamma | + | 0.7118 | 71.18% |
| Honey bee toxicity | - | 0.8726 | 87.26% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9305 | 93.05% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.88% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.29% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.70% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.68% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.97% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.83% | 94.73% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.18% | 86.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.18% | 96.47% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.66% | 90.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.46% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.09% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.63% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.31% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.00% | 93.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.89% | 93.99% |
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 | 162950683 |
| LOTUS | LTS0047722 |
| wikiData | Q104168301 |