Methyl 3-[4-[(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-hydroxymethylidene]-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoate
| Internal ID | 9f2fc318-761e-4206-b923-c906f96a4f20 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 3-[4-[(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-hydroxymethylidene]-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H37NO6/c1-7-14(3)17-9-8-16-11-13(2)10-15(4)19(16)20(17)23(29)21-22(28)18(27-24(21)30)12-26(5,32)25(31)33-6/h7-9,13,15-20,29,32H,10-12H2,1-6H3,(H,27,30) |
| InChI Key | ITWQKCOXYYEWRZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H37NO6 |
| Molecular Weight | 459.60 g/mol |
| Exact Mass | 459.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of Methyl 3-[4-[(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-hydroxymethylidene]-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d7b15f70-82d8-11ee-8236-5be6b255a62f.jpg "2D Structure of Methyl 3-[4-[(2-but-2-en-2-yl-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-hydroxymethylidene]-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9621 | 96.21% |
| Caco-2 | - | 0.7402 | 74.02% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Plasma membrane | 0.5663 | 56.63% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8183 | 81.83% |
| OATP1B3 inhibitior | + | 0.9287 | 92.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8806 | 88.06% |
| P-glycoprotein inhibitior | - | 0.4867 | 48.67% |
| P-glycoprotein substrate | + | 0.6515 | 65.15% |
| CYP3A4 substrate | + | 0.6427 | 64.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9022 | 90.22% |
| CYP3A4 inhibition | - | 0.9221 | 92.21% |
| CYP2C9 inhibition | - | 0.8526 | 85.26% |
| CYP2C19 inhibition | - | 0.8619 | 86.19% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.9073 | 90.73% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6151 | 61.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4272 | 42.72% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9646 | 96.46% |
| Skin irritation | - | 0.7530 | 75.30% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.5708 | 57.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6394 | 63.94% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8542 | 85.42% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5737 | 57.37% |
| Acute Oral Toxicity (c) | III | 0.4195 | 41.95% |
| Estrogen receptor binding | + | 0.6878 | 68.78% |
| Androgen receptor binding | + | 0.7341 | 73.41% |
| Thyroid receptor binding | + | 0.6053 | 60.53% |
| Glucocorticoid receptor binding | + | 0.7121 | 71.21% |
| Aromatase binding | + | 0.5513 | 55.13% |
| PPAR gamma | + | 0.6659 | 66.59% |
| Honey bee toxicity | - | 0.7223 | 72.23% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6590 | 65.90% |
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 | 99.67% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.61% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.65% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.93% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.10% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.36% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.46% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.20% | 97.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.09% | 92.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.48% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.42% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76181618 |
| LOTUS | LTS0275655 |
| wikiData | Q104169125 |