(3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
| Internal ID | f541701f-7181-4015-8734-c35ef2d3d57a |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H27NO5/c1-4-5-6-12(2)11-13(3)18(24)16-20(26)17(22-21(16)27)19(25)14-7-9-15(23)10-8-14/h4-5,7-10,12-13,17,19,23-25H,6,11H2,1-3H3,(H,22,27)/b5-4?,18-16-/t12-,13-,17+,19+/m0/s1 |
| InChI Key | IWIISBMWNKBQQH-FYJWTULZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H27NO5 |
| Molecular Weight | 373.40 g/mol |
| Exact Mass | 373.18892296 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4da90060-859d-11ee-93e9-230737b7629d.jpg "2D Structure of (3Z,5R)-3-[(2S,4S)-1-hydroxy-2,4-dimethyloct-6-enylidene]-5-[(R)-hydroxy-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9616 | 96.16% |
| Caco-2 | - | 0.7164 | 71.64% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5685 | 56.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7407 | 74.07% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4797 | 47.97% |
| P-glycoprotein inhibitior | - | 0.6456 | 64.56% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.5068 | 50.68% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8786 | 87.86% |
| CYP3A4 inhibition | - | 0.7056 | 70.56% |
| CYP2C9 inhibition | - | 0.7113 | 71.13% |
| CYP2C19 inhibition | - | 0.7361 | 73.61% |
| CYP2D6 inhibition | - | 0.8566 | 85.66% |
| CYP1A2 inhibition | - | 0.6789 | 67.89% |
| CYP2C8 inhibition | - | 0.6965 | 69.65% |
| CYP inhibitory promiscuity | - | 0.6692 | 66.92% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8623 | 86.23% |
| Carcinogenicity (trinary) | Non-required | 0.5995 | 59.95% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9738 | 97.38% |
| Skin irritation | - | 0.7852 | 78.52% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7060 | 70.60% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5032 | 50.32% |
| skin sensitisation | - | 0.8129 | 81.29% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8086 | 80.86% |
| Acute Oral Toxicity (c) | III | 0.5275 | 52.75% |
| Estrogen receptor binding | + | 0.5432 | 54.32% |
| Androgen receptor binding | + | 0.5945 | 59.45% |
| Thyroid receptor binding | + | 0.5237 | 52.37% |
| Glucocorticoid receptor binding | + | 0.7717 | 77.17% |
| Aromatase binding | + | 0.5344 | 53.44% |
| PPAR gamma | + | 0.7018 | 70.18% |
| Honey bee toxicity | - | 0.8890 | 88.90% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9385 | 93.85% |
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 | 98.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.98% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.91% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.98% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.94% | 90.71% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.94% | 98.35% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.45% | 94.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.40% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.21% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.38% | 85.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.07% | 94.62% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.64% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.43% | 94.73% |
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 | 162862229 |
| LOTUS | LTS0235647 |
| wikiData | Q105121651 |