5-Butan-2-yl-3-[(2-but-2-en-2-yl-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-hydroxymethylidene]-1-methylpyrrolidine-2,4-dione
| Internal ID | f54b2190-b304-4412-bab5-2a6288d09bbb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-butan-2-yl-3-[(2-but-2-en-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/C26H39NO3/c1-8-14(3)19-17(6)13-18-12-10-11-16(5)20(18)21(19)24(28)22-25(29)23(15(4)9-2)27(7)26(22)30/h8,13,15-16,18-21,23,28H,9-12H2,1-7H3 |
| InChI Key | MGZPBOOSKMHNIE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H39NO3 |
| Molecular Weight | 413.60 g/mol |
| Exact Mass | 413.29299411 g/mol |
| Topological Polar Surface Area (TPSA) | 57.60 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-Butan-2-yl-3-[(2-but-2-en-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/2023/11/054c5c60-83be-11ee-a82a-a770c4f1a536.jpg "2D Structure of 5-Butan-2-yl-3-[(2-but-2-en-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 | + | 0.9887 | 98.87% |
| Caco-2 | + | 0.6674 | 66.74% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Plasma membrane | 0.6039 | 60.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8414 | 84.14% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6322 | 63.22% |
| BSEP inhibitior | + | 0.7731 | 77.31% |
| P-glycoprotein inhibitior | + | 0.6886 | 68.86% |
| P-glycoprotein substrate | - | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6104 | 61.04% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8980 | 89.80% |
| CYP3A4 inhibition | - | 0.6634 | 66.34% |
| CYP2C9 inhibition | - | 0.6697 | 66.97% |
| CYP2C19 inhibition | - | 0.6021 | 60.21% |
| CYP2D6 inhibition | - | 0.8755 | 87.55% |
| CYP1A2 inhibition | + | 0.5879 | 58.79% |
| CYP2C8 inhibition | - | 0.7898 | 78.98% |
| CYP inhibitory promiscuity | - | 0.5523 | 55.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4893 | 48.93% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9366 | 93.66% |
| Skin irritation | - | 0.7630 | 76.30% |
| Skin corrosion | - | 0.9041 | 90.41% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4073 | 40.73% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5665 | 56.65% |
| skin sensitisation | - | 0.8579 | 85.79% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8202 | 82.02% |
| Acute Oral Toxicity (c) | III | 0.5656 | 56.56% |
| Estrogen receptor binding | + | 0.5347 | 53.47% |
| Androgen receptor binding | + | 0.6796 | 67.96% |
| Thyroid receptor binding | + | 0.5948 | 59.48% |
| Glucocorticoid receptor binding | + | 0.6330 | 63.30% |
| Aromatase binding | - | 0.4931 | 49.31% |
| PPAR gamma | + | 0.6983 | 69.83% |
| Honey bee toxicity | - | 0.8734 | 87.34% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8978 | 89.78% |
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 | 99.86% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.90% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.23% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.77% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.84% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.33% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.11% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.74% | 93.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.91% | 90.24% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.85% | 86.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.31% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.15% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.69% | 90.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.68% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163072108 |
| LOTUS | LTS0228209 |
| wikiData | Q104171684 |