3-[1-Hydroxy-4-methyl-6-(1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl)hepta-2,4-dienylidene]pyrrolidine-2,4-dione
| Internal ID | c34c7c02-80aa-4913-9902-1048d1d7efee |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 3-[1-hydroxy-4-methyl-6-(1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl)hepta-2,4-dienylidene]pyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H29NO5/c1-12(6-8-16(24)19-17(25)11-23-21(19)26)10-13(2)20-15(4)18-9-7-14(3)22(5,27-18)28-20/h6-8,10,13,15,18,20,24H,9,11H2,1-5H3,(H,23,26) |
| InChI Key | WWRZQUIPJGHZFD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H29NO5 |
| Molecular Weight | 387.50 g/mol |
| Exact Mass | 387.20457303 g/mol |
| Topological Polar Surface Area (TPSA) | 84.90 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[1-Hydroxy-4-methyl-6-(1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl)hepta-2,4-dienylidene]pyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/37cef220-827b-11ee-9655-a5ab035098a3.jpg "2D Structure of 3-[1-Hydroxy-4-methyl-6-(1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl)hepta-2,4-dienylidene]pyrrolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7590 | 75.90% |
| Caco-2 | + | 0.5901 | 59.01% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5209 | 52.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9064 | 90.64% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6921 | 69.21% |
| P-glycoprotein inhibitior | + | 0.5914 | 59.14% |
| P-glycoprotein substrate | - | 0.5394 | 53.94% |
| CYP3A4 substrate | + | 0.6120 | 61.20% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8941 | 89.41% |
| CYP3A4 inhibition | - | 0.9437 | 94.37% |
| CYP2C9 inhibition | - | 0.8776 | 87.76% |
| CYP2C19 inhibition | - | 0.8788 | 87.88% |
| CYP2D6 inhibition | - | 0.9534 | 95.34% |
| CYP1A2 inhibition | - | 0.8391 | 83.91% |
| CYP2C8 inhibition | - | 0.6219 | 62.19% |
| CYP inhibitory promiscuity | - | 0.8449 | 84.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4325 | 43.25% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9627 | 96.27% |
| Skin irritation | - | 0.7454 | 74.54% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7259 | 72.59% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.8454 | 84.54% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8015 | 80.15% |
| Acute Oral Toxicity (c) | III | 0.4943 | 49.43% |
| Estrogen receptor binding | + | 0.8359 | 83.59% |
| Androgen receptor binding | + | 0.6261 | 62.61% |
| Thyroid receptor binding | + | 0.7054 | 70.54% |
| Glucocorticoid receptor binding | + | 0.7095 | 70.95% |
| Aromatase binding | + | 0.6139 | 61.39% |
| PPAR gamma | + | 0.6457 | 64.57% |
| Honey bee toxicity | - | 0.7994 | 79.94% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.55% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.39% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.34% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.13% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.81% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.65% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.37% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.35% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.34% | 99.23% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.12% | 92.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.87% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.02% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.85% | 86.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.20% | 88.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.40% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.57% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.15% | 90.08% |
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 | 76211958 |
| LOTUS | LTS0142256 |
| wikiData | Q104200696 |