5-[(4-Hydroxyphenyl)methyl]-3-(1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene)pyrrolidine-2,4-dione
| Internal ID | 73fce8eb-2dcb-4e6c-8e5b-c2a3e4c950da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 5-[(4-hydroxyphenyl)methyl]-3-(1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene)pyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H33NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(27-26(24)31)16-20-10-12-21(28)13-11-20/h6-13,15,17,19,22,28-29H,5,14,16H2,1-4H3,(H,27,31) |
| InChI Key | OHRSQSHXRITGEV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H33NO4 |
| Molecular Weight | 423.50 g/mol |
| Exact Mass | 423.24095853 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 5-[(4-Hydroxyphenyl)methyl]-3-(1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene)pyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e688ac70-8540-11ee-a4b6-e7b4a5416a1f.jpg "2D Structure of 5-[(4-Hydroxyphenyl)methyl]-3-(1-hydroxy-6,8,10-trimethyldodeca-2,4,6-trienylidene)pyrrolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.5644 | 56.44% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4903 | 49.03% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.7765 | 77.65% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9666 | 96.66% |
| P-glycoprotein inhibitior | - | 0.4937 | 49.37% |
| P-glycoprotein substrate | + | 0.6133 | 61.33% |
| CYP3A4 substrate | + | 0.5755 | 57.55% |
| CYP2C9 substrate | - | 0.5915 | 59.15% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.7252 | 72.52% |
| CYP2C9 inhibition | - | 0.6128 | 61.28% |
| CYP2C19 inhibition | - | 0.6646 | 66.46% |
| CYP2D6 inhibition | - | 0.8600 | 86.00% |
| CYP1A2 inhibition | - | 0.7234 | 72.34% |
| CYP2C8 inhibition | + | 0.5687 | 56.87% |
| CYP inhibitory promiscuity | - | 0.5277 | 52.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8523 | 85.23% |
| Carcinogenicity (trinary) | Non-required | 0.5508 | 55.08% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9678 | 96.78% |
| Skin irritation | - | 0.7701 | 77.01% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.6291 | 62.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8973 | 89.73% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8153 | 81.53% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7946 | 79.46% |
| Acute Oral Toxicity (c) | III | 0.5405 | 54.05% |
| Estrogen receptor binding | + | 0.7387 | 73.87% |
| Androgen receptor binding | + | 0.8412 | 84.12% |
| Thyroid receptor binding | - | 0.5143 | 51.43% |
| Glucocorticoid receptor binding | + | 0.6604 | 66.04% |
| Aromatase binding | + | 0.5353 | 53.53% |
| PPAR gamma | + | 0.7020 | 70.20% |
| Honey bee toxicity | - | 0.8813 | 88.13% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8982 | 89.82% |
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 | 99.31% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.02% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.92% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.96% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.23% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.60% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.58% | 91.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.87% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.36% | 90.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.74% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.10% | 95.93% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.18% | 98.59% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.85% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.95% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.69% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.37% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.21% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.14% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.73% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76172150 |
| LOTUS | LTS0091661 |
| wikiData | Q104193373 |