5-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1,2-dihydropyrrol-3-one
| Internal ID | 80e0f8f4-f28b-4b42-9b70-e9c125633650 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 5-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1,2-dihydropyrrol-3-one |
| 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/h6-13,15,17,19,22,27-28,31H,5,14,16H2,1-4H3/b8-6+,9-7+,18-15+/t17-,19-,22?/m1/s1 |
| InChI Key | QITRXZBWYSIAOT-FNBVWYOKSA-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 | 7.40 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 5-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1,2-dihydropyrrol-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/c0df7e20-83dc-11ee-9652-17d702e6a2c6.jpg "2D Structure of 5-hydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]-1,2-dihydropyrrol-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | - | 0.5830 | 58.30% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5215 | 52.15% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8139 | 81.39% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9382 | 93.82% |
| P-glycoprotein inhibitior | - | 0.4882 | 48.82% |
| P-glycoprotein substrate | + | 0.6249 | 62.49% |
| CYP3A4 substrate | + | 0.5891 | 58.91% |
| CYP2C9 substrate | + | 0.5904 | 59.04% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7327 | 73.27% |
| CYP2C9 inhibition | - | 0.5629 | 56.29% |
| CYP2C19 inhibition | - | 0.5990 | 59.90% |
| CYP2D6 inhibition | - | 0.8628 | 86.28% |
| CYP1A2 inhibition | - | 0.6955 | 69.55% |
| CYP2C8 inhibition | + | 0.5558 | 55.58% |
| CYP inhibitory promiscuity | + | 0.5329 | 53.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8523 | 85.23% |
| Carcinogenicity (trinary) | Non-required | 0.5394 | 53.94% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9699 | 96.99% |
| Skin irritation | - | 0.7623 | 76.23% |
| Skin corrosion | - | 0.9275 | 92.75% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8829 | 88.29% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8247 | 82.47% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8656 | 86.56% |
| Acute Oral Toxicity (c) | III | 0.5433 | 54.33% |
| Estrogen receptor binding | + | 0.7129 | 71.29% |
| Androgen receptor binding | + | 0.8413 | 84.13% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7015 | 70.15% |
| Aromatase binding | - | 0.4885 | 48.85% |
| PPAR gamma | + | 0.6039 | 60.39% |
| Honey bee toxicity | - | 0.8682 | 86.82% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9418 | 94.18% |
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 | 98.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.68% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.82% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.70% | 98.59% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.68% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.20% | 97.25% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.94% | 90.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.67% | 95.50% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.33% | 83.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.11% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.81% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.94% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.45% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.12% | 90.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.17% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.81% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.48% | 94.73% |
| CHEMBL268 | P43235 | Cathepsin K | 80.25% | 96.85% |
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 | 5282114 |
| LOTUS | LTS0034554 |
| wikiData | Q105221782 |