5-[(4-Hydroxyphenyl)methyl]-3-methyl-3-(4,8,10-trimethyldodeca-2,4,6,8,10-pentaenoyl)pyrrolidine-2,4-dione
| Internal ID | b0053dbf-1815-4204-a2ec-2e7e20cbeae7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 5-[(4-hydroxyphenyl)methyl]-3-methyl-3-(4,8,10-trimethyldodeca-2,4,6,8,10-pentaenoyl)pyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H31NO4/c1-6-18(2)16-20(4)9-7-8-19(3)10-15-24(30)27(5)25(31)23(28-26(27)32)17-21-11-13-22(29)14-12-21/h6-16,23,29H,17H2,1-5H3,(H,28,32) |
| InChI Key | VXYKTSLHEMJALI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H31NO4 |
| Molecular Weight | 433.50 g/mol |
| Exact Mass | 433.22530847 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 5-[(4-Hydroxyphenyl)methyl]-3-methyl-3-(4,8,10-trimethyldodeca-2,4,6,8,10-pentaenoyl)pyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/70ad5590-85fd-11ee-bb30-f7c91bf2317a.jpg "2D Structure of 5-[(4-Hydroxyphenyl)methyl]-3-methyl-3-(4,8,10-trimethyldodeca-2,4,6,8,10-pentaenoyl)pyrrolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | - | 0.7439 | 74.39% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6780 | 67.80% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.7975 | 79.75% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9834 | 98.34% |
| P-glycoprotein inhibitior | + | 0.7495 | 74.95% |
| P-glycoprotein substrate | + | 0.5598 | 55.98% |
| CYP3A4 substrate | + | 0.6445 | 64.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8684 | 86.84% |
| CYP3A4 inhibition | - | 0.9203 | 92.03% |
| CYP2C9 inhibition | - | 0.6567 | 65.67% |
| CYP2C19 inhibition | - | 0.8006 | 80.06% |
| CYP2D6 inhibition | - | 0.8890 | 88.90% |
| CYP1A2 inhibition | - | 0.8389 | 83.89% |
| CYP2C8 inhibition | + | 0.6805 | 68.05% |
| CYP inhibitory promiscuity | - | 0.5842 | 58.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7960 | 79.60% |
| Carcinogenicity (trinary) | Non-required | 0.5234 | 52.34% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9558 | 95.58% |
| Skin irritation | - | 0.7726 | 77.26% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8692 | 86.92% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5824 | 58.24% |
| skin sensitisation | - | 0.8067 | 80.67% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4892 | 48.92% |
| Acute Oral Toxicity (c) | III | 0.5437 | 54.37% |
| Estrogen receptor binding | + | 0.7824 | 78.24% |
| Androgen receptor binding | + | 0.6070 | 60.70% |
| Thyroid receptor binding | + | 0.6863 | 68.63% |
| Glucocorticoid receptor binding | + | 0.7058 | 70.58% |
| Aromatase binding | + | 0.5628 | 56.28% |
| PPAR gamma | + | 0.6309 | 63.09% |
| Honey bee toxicity | - | 0.8099 | 80.99% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.6988 | 69.88% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.71% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.05% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.82% | 94.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 93.66% | 91.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.85% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.98% | 97.28% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.51% | 90.08% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.08% | 89.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.60% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.81% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.63% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.26% | 85.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.12% | 88.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.79% | 92.97% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.42% | 85.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.74% | 98.59% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.39% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.29% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814450 |
| LOTUS | LTS0219747 |
| wikiData | Q104199985 |