3-[(1,6-dimethyl-2-penta-1,3-dienyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-hydroxymethylidene]-5-(1-hydroxyethyl)pyrrolidine-2,4-dione
| Internal ID | 9d032a30-0702-40df-8246-5e52f10f96d7 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-3-ones |
| IUPAC Name | 3-[(1,6-dimethyl-2-penta-1,3-dienyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-hydroxymethylidene]-5-(1-hydroxyethyl)pyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H33NO4/c1-5-6-7-8-17-11-10-16-13-14(2)9-12-18(16)24(17,4)22(28)19-21(27)20(15(3)26)25-23(19)29/h5-8,10-11,14-18,20,26,28H,9,12-13H2,1-4H3,(H,25,29) |
| InChI Key | AIFXMSDWXBFQTF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H33NO4 |
| Molecular Weight | 399.50 g/mol |
| Exact Mass | 399.24095853 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[(1,6-dimethyl-2-penta-1,3-dienyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-hydroxymethylidene]-5-(1-hydroxyethyl)pyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b528cb80-85f5-11ee-857a-c16103a2a809.jpg "2D Structure of 3-[(1,6-dimethyl-2-penta-1,3-dienyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-hydroxymethylidene]-5-(1-hydroxyethyl)pyrrolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9526 | 95.26% |
| Caco-2 | + | 0.4888 | 48.88% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5345 | 53.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8626 | 86.26% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6572 | 65.72% |
| BSEP inhibitior | + | 0.5852 | 58.52% |
| P-glycoprotein inhibitior | - | 0.6364 | 63.64% |
| P-glycoprotein substrate | + | 0.5242 | 52.42% |
| CYP3A4 substrate | + | 0.6417 | 64.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8952 | 89.52% |
| CYP3A4 inhibition | - | 0.9338 | 93.38% |
| CYP2C9 inhibition | - | 0.7150 | 71.50% |
| CYP2C19 inhibition | - | 0.7516 | 75.16% |
| CYP2D6 inhibition | - | 0.9176 | 91.76% |
| CYP1A2 inhibition | - | 0.6887 | 68.87% |
| CYP2C8 inhibition | - | 0.7359 | 73.59% |
| CYP inhibitory promiscuity | - | 0.6659 | 66.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5256 | 52.56% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9884 | 98.84% |
| Skin irritation | - | 0.7113 | 71.13% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7546 | 75.46% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8348 | 83.48% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6903 | 69.03% |
| Acute Oral Toxicity (c) | III | 0.4669 | 46.69% |
| Estrogen receptor binding | + | 0.5717 | 57.17% |
| Androgen receptor binding | + | 0.5267 | 52.67% |
| Thyroid receptor binding | + | 0.5657 | 56.57% |
| Glucocorticoid receptor binding | + | 0.6127 | 61.27% |
| Aromatase binding | + | 0.5920 | 59.20% |
| PPAR gamma | + | 0.6972 | 69.72% |
| Honey bee toxicity | - | 0.8519 | 85.19% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9717 | 97.17% |
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 | 96.93% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.85% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.10% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.50% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.60% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.56% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.27% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.70% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.10% | 93.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.00% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.86% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.69% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.15% | 93.04% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.73% | 85.30% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.03% | 90.71% |
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 | 76178779 |
| LOTUS | LTS0093683 |
| wikiData | Q105186808 |