4-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-propyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-5-hydroxy-1H-pyrrole-2,3-dione
| Internal ID | 72be48db-2e48-46ff-850a-9b723d993ffb |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Maleimides |
| IUPAC Name | 4-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-propyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-5-hydroxy-1H-pyrrole-2,3-dione |
| SMILES (Canonical) | CCCC1C(=CC2CC(CCC2C1(C)C(=O)C3=C(NC(=O)C3=O)O)C)C |
| SMILES (Isomeric) | CCC[C@@H]1C(=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)C(=O)C3=C(NC(=O)C3=O)O)C)C |
| InChI | InChI=1S/C21H29NO4/c1-5-6-14-12(3)10-13-9-11(2)7-8-15(13)21(14,4)18(24)16-17(23)20(26)22-19(16)25/h10-11,13-15H,5-9H2,1-4H3,(H2,22,23,25,26)/t11-,13+,14-,15-,21-/m1/s1 |
| InChI Key | PGUSTONLIMHUIA-PGONBXCCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H29NO4 |
| Molecular Weight | 359.50 g/mol |
| Exact Mass | 359.20965841 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-propyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-5-hydroxy-1H-pyrrole-2,3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/29566570-805d-11ee-baa8-071aa599862f.jpg "2D Structure of 4-[(1S,2R,4aS,6R,8aR)-1,3,6-trimethyl-2-propyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-5-hydroxy-1H-pyrrole-2,3-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.7596 | 75.96% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.6098 | 60.98% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.8415 | 84.15% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6322 | 63.22% |
| BSEP inhibitior | - | 0.5069 | 50.69% |
| P-glycoprotein inhibitior | - | 0.5150 | 51.50% |
| P-glycoprotein substrate | + | 0.5076 | 50.76% |
| CYP3A4 substrate | + | 0.6436 | 64.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8954 | 89.54% |
| CYP3A4 inhibition | - | 0.7380 | 73.80% |
| CYP2C9 inhibition | - | 0.6886 | 68.86% |
| CYP2C19 inhibition | - | 0.6912 | 69.12% |
| CYP2D6 inhibition | - | 0.8756 | 87.56% |
| CYP1A2 inhibition | - | 0.6374 | 63.74% |
| CYP2C8 inhibition | - | 0.6603 | 66.03% |
| CYP inhibitory promiscuity | + | 0.5280 | 52.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5012 | 50.12% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9625 | 96.25% |
| Skin irritation | - | 0.7128 | 71.28% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6509 | 65.09% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5804 | 58.04% |
| skin sensitisation | - | 0.8199 | 81.99% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7454 | 74.54% |
| Acute Oral Toxicity (c) | III | 0.5678 | 56.78% |
| Estrogen receptor binding | - | 0.4944 | 49.44% |
| Androgen receptor binding | - | 0.5051 | 50.51% |
| Thyroid receptor binding | + | 0.6369 | 63.69% |
| Glucocorticoid receptor binding | + | 0.7734 | 77.34% |
| Aromatase binding | + | 0.5712 | 57.12% |
| PPAR gamma | + | 0.6673 | 66.73% |
| Honey bee toxicity | - | 0.9366 | 93.66% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9773 | 97.73% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.61% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.31% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.60% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.11% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.07% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.90% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.62% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.49% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.69% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.46% | 90.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.17% | 98.59% |
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 | 10361112 |
| LOTUS | LTS0235309 |
| wikiData | Q77484329 |