3-[(2E,4E,6E)-1-hydroxy-8-(hydroxymethyl)deca-2,4,6-trienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
| Internal ID | 8c22d311-4e8c-40ca-88f0-39bd4ca080a8 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | 3-[(2E,4E,6E)-1-hydroxy-8-(hydroxymethyl)deca-2,4,6-trienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H25NO5/c1-2-15(14-24)7-5-3-4-6-8-19(26)20-21(27)18(23-22(20)28)13-16-9-11-17(25)12-10-16/h3-12,15,18,24-26H,2,13-14H2,1H3,(H,23,28)/b4-3+,7-5+,8-6+,20-19? |
| InChI Key | TVSMLVYMTMBUHC-QGQDDSMASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H25NO5 |
| Molecular Weight | 383.40 g/mol |
| Exact Mass | 383.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 3-[(2E,4E,6E)-1-hydroxy-8-(hydroxymethyl)deca-2,4,6-trienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/650149a0-86d0-11ee-98ad-a7c4c5846d45.jpg "2D Structure of 3-[(2E,4E,6E)-1-hydroxy-8-(hydroxymethyl)deca-2,4,6-trienylidene]-5-[(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | - | 0.7514 | 75.14% |
| Blood Brain Barrier | + | 0.5371 | 53.71% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7262 | 72.62% |
| OATP2B1 inhibitior | - | 0.7229 | 72.29% |
| OATP1B1 inhibitior | + | 0.7802 | 78.02% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8248 | 82.48% |
| P-glycoprotein inhibitior | - | 0.7522 | 75.22% |
| P-glycoprotein substrate | - | 0.5370 | 53.70% |
| CYP3A4 substrate | + | 0.5596 | 55.96% |
| CYP2C9 substrate | - | 0.5994 | 59.94% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | - | 0.9470 | 94.70% |
| CYP2C9 inhibition | - | 0.7919 | 79.19% |
| CYP2C19 inhibition | - | 0.8142 | 81.42% |
| CYP2D6 inhibition | - | 0.8881 | 88.81% |
| CYP1A2 inhibition | - | 0.7297 | 72.97% |
| CYP2C8 inhibition | + | 0.5923 | 59.23% |
| CYP inhibitory promiscuity | - | 0.7216 | 72.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6717 | 67.17% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9497 | 94.97% |
| Skin irritation | - | 0.7659 | 76.59% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.5745 | 57.45% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8092 | 80.92% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6049 | 60.49% |
| skin sensitisation | - | 0.8171 | 81.71% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8223 | 82.23% |
| Acute Oral Toxicity (c) | III | 0.6504 | 65.04% |
| Estrogen receptor binding | + | 0.5841 | 58.41% |
| Androgen receptor binding | + | 0.8195 | 81.95% |
| Thyroid receptor binding | - | 0.6264 | 62.64% |
| Glucocorticoid receptor binding | - | 0.5718 | 57.18% |
| Aromatase binding | - | 0.6314 | 63.14% |
| PPAR gamma | + | 0.7291 | 72.91% |
| Honey bee toxicity | - | 0.8773 | 87.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.6415 | 64.15% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.60% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.51% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.76% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.03% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.25% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.58% | 97.25% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.54% | 91.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.10% | 92.88% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.78% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.81% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.55% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.28% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.98% | 90.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.61% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.13% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.75% | 95.89% |
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 | 139585584 |
| LOTUS | LTS0215436 |
| wikiData | Q105265529 |