(3S,4S,5S)-5-[(3R)-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methyl-4-[(E)-3-oxobut-1-enyl]oxolan-2-one
| Internal ID | 6c1ca234-1059-4da4-bd82-1647bae71108 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3S,4S,5S)-5-[(3R)-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methyl-4-[(E)-3-oxobut-1-enyl]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h4-5,8,10-11,14,17H,6H2,1-3H3/b5-4+/t8-,10-,11+,14-/m0/s1 |
| InChI Key | ANTYQIKMKBUESI-NVULAGHYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18O5 |
| Molecular Weight | 278.30 g/mol |
| Exact Mass | 278.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5S)-5-[(3R)-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methyl-4-[(E)-3-oxobut-1-enyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/2757f600-8763-11ee-adca-092b2d6cdf71.jpg "2D Structure of (3S,4S,5S)-5-[(3R)-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methyl-4-[(E)-3-oxobut-1-enyl]oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.6235 | 62.35% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6851 | 68.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9170 | 91.70% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8336 | 83.36% |
| P-glycoprotein inhibitior | - | 0.9238 | 92.38% |
| P-glycoprotein substrate | - | 0.8223 | 82.23% |
| CYP3A4 substrate | + | 0.5158 | 51.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9024 | 90.24% |
| CYP3A4 inhibition | - | 0.9545 | 95.45% |
| CYP2C9 inhibition | - | 0.8982 | 89.82% |
| CYP2C19 inhibition | - | 0.8766 | 87.66% |
| CYP2D6 inhibition | - | 0.9607 | 96.07% |
| CYP1A2 inhibition | - | 0.8343 | 83.43% |
| CYP2C8 inhibition | - | 0.9103 | 91.03% |
| CYP inhibitory promiscuity | - | 0.9388 | 93.88% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9053 | 90.53% |
| Carcinogenicity (trinary) | Non-required | 0.4757 | 47.57% |
| Eye corrosion | - | 0.9427 | 94.27% |
| Eye irritation | - | 0.8271 | 82.71% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8670 | 86.70% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4753 | 47.53% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.7907 | 79.07% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7018 | 70.18% |
| Acute Oral Toxicity (c) | III | 0.5895 | 58.95% |
| Estrogen receptor binding | - | 0.6847 | 68.47% |
| Androgen receptor binding | - | 0.6210 | 62.10% |
| Thyroid receptor binding | - | 0.7524 | 75.24% |
| Glucocorticoid receptor binding | - | 0.5753 | 57.53% |
| Aromatase binding | - | 0.8191 | 81.91% |
| PPAR gamma | - | 0.6390 | 63.90% |
| Honey bee toxicity | - | 0.8277 | 82.77% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8545 | 85.45% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.26% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.56% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.50% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.42% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.54% | 91.49% |
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 | 163025567 |
| LOTUS | LTS0006702 |
| wikiData | Q104915409 |