(4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-[(2E)-1-hydroxypenta-2,4-dien-2-yl]cyclopent-2-en-1-one
| Internal ID | a03d78d7-132d-406b-ab8c-7996bb954c30 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-[(2E)-1-hydroxypenta-2,4-dien-2-yl]cyclopent-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O4/c1-2-3-8(6-12)10-9(14)4-5-11(10,15)7-13/h2-5,10,12-13,15H,1,6-7H2/b8-3-/t10-,11+/m0/s1 |
| InChI Key | HQFWOVAEQSTYLF-PYQLIGGBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O4 |
| Molecular Weight | 210.23 g/mol |
| Exact Mass | 210.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-[(2E)-1-hydroxypenta-2,4-dien-2-yl]cyclopent-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/4s5r-4-hydroxy-4-hydroxymethyl-5-2e-1-hydroxypenta-24-dien-2-ylcyclopent-2-en-1-one.jpg "2D Structure of (4S,5R)-4-hydroxy-4-(hydroxymethyl)-5-[(2E)-1-hydroxypenta-2,4-dien-2-yl]cyclopent-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8650 | 86.50% |
| Caco-2 | - | 0.6401 | 64.01% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7218 | 72.18% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9501 | 95.01% |
| P-glycoprotein inhibitior | - | 0.9798 | 97.98% |
| P-glycoprotein substrate | - | 0.9029 | 90.29% |
| CYP3A4 substrate | - | 0.5159 | 51.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.9442 | 94.42% |
| CYP2C9 inhibition | - | 0.8734 | 87.34% |
| CYP2C19 inhibition | - | 0.8379 | 83.79% |
| CYP2D6 inhibition | - | 0.9030 | 90.30% |
| CYP1A2 inhibition | - | 0.8537 | 85.37% |
| CYP2C8 inhibition | - | 0.9366 | 93.66% |
| CYP inhibitory promiscuity | - | 0.9634 | 96.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6842 | 68.42% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | + | 0.8199 | 81.99% |
| Skin irritation | - | 0.7170 | 71.70% |
| Skin corrosion | - | 0.9131 | 91.31% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8127 | 81.27% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.6704 | 67.04% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4495 | 44.95% |
| Acute Oral Toxicity (c) | III | 0.5997 | 59.97% |
| Estrogen receptor binding | - | 0.7591 | 75.91% |
| Androgen receptor binding | - | 0.6248 | 62.48% |
| Thyroid receptor binding | - | 0.6011 | 60.11% |
| Glucocorticoid receptor binding | - | 0.5470 | 54.70% |
| Aromatase binding | - | 0.6778 | 67.78% |
| PPAR gamma | + | 0.5952 | 59.52% |
| Honey bee toxicity | - | 0.8411 | 84.11% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.3963 | 39.63% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.28% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.30% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.02% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10330735 |
| LOTUS | LTS0009048 |
| wikiData | Q105032229 |