(4S,5S)-4,5-Dihydroxy-5-(hydroxymethyl)-2-cyclopenten-1-one
| Internal ID | c7390112-1f85-469b-b9bb-455031d235d1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins |
| IUPAC Name | (4S,5S)-4,5-dihydroxy-5-(hydroxymethyl)cyclopent-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H8O4/c7-3-6(10)4(8)1-2-5(6)9/h1-2,4,7-8,10H,3H2/t4-,6-/m0/s1 |
| InChI Key | NCKMZWFKQTWDTD-NJGYIYPDSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C6H8O4 |
| Molecular Weight | 144.12 g/mol |
| Exact Mass | 144.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| Antibiotic XB 94 |
| Antibiotic C 2554B |
| 49644-25-9 |
| XB 94 |
| Epi pentenomycin I |
| (4S-cis)-4,5-Dihydroxy-5-(hydroxymethyl)cyclopenten-1-one |
| DZ2G6KA8RT |
| (-)-PENTENOMYCIN I |
| PENTENOMYCIN I, (-)- |
| SCHEMBL13507742 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8594 | 85.94% |
| Caco-2 | - | 0.7063 | 70.63% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7129 | 71.29% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9494 | 94.94% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.9381 | 93.81% |
| P-glycoprotein inhibitior | - | 0.9846 | 98.46% |
| P-glycoprotein substrate | - | 0.9631 | 96.31% |
| CYP3A4 substrate | - | 0.6196 | 61.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8693 | 86.93% |
| CYP3A4 inhibition | - | 0.9366 | 93.66% |
| CYP2C9 inhibition | - | 0.9477 | 94.77% |
| CYP2C19 inhibition | - | 0.9323 | 93.23% |
| CYP2D6 inhibition | - | 0.9471 | 94.71% |
| CYP1A2 inhibition | - | 0.8443 | 84.43% |
| CYP2C8 inhibition | - | 0.9870 | 98.70% |
| CYP inhibitory promiscuity | - | 0.9734 | 97.34% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6941 | 69.41% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | + | 0.8625 | 86.25% |
| Skin irritation | - | 0.6636 | 66.36% |
| Skin corrosion | - | 0.8981 | 89.81% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8956 | 89.56% |
| Micronuclear | - | 0.7241 | 72.41% |
| Hepatotoxicity | + | 0.5460 | 54.60% |
| skin sensitisation | - | 0.7041 | 70.41% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6078 | 60.78% |
| Acute Oral Toxicity (c) | III | 0.5298 | 52.98% |
| Estrogen receptor binding | - | 0.9047 | 90.47% |
| Androgen receptor binding | - | 0.7795 | 77.95% |
| Thyroid receptor binding | - | 0.7245 | 72.45% |
| Glucocorticoid receptor binding | - | 0.6955 | 69.55% |
| Aromatase binding | - | 0.8439 | 84.39% |
| PPAR gamma | - | 0.7397 | 73.97% |
| Honey bee toxicity | - | 0.9354 | 93.54% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.8015 | 80.15% |
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 | 92.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.90% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.61% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.85% | 96.09% |
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 | 162082 |
| LOTUS | LTS0240839 |
| wikiData | Q83070699 |