4-Hydroxy-5-(1-hydroxyethyl)-3-(2-hydroxypropylidene)oxolan-2-one
| Internal ID | ea0024dc-249c-4c1b-859e-dd4c247c6f2a |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 4-hydroxy-5-(1-hydroxyethyl)-3-(2-hydroxypropylidene)oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14O5/c1-4(10)3-6-7(12)8(5(2)11)14-9(6)13/h3-5,7-8,10-12H,1-2H3 |
| InChI Key | BNIXYBVWLSJJLM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14O5 |
| Molecular Weight | 202.20 g/mol |
| Exact Mass | 202.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9065 | 90.65% |
| Caco-2 | - | 0.7969 | 79.69% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6356 | 63.56% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9356 | 93.56% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9720 | 97.20% |
| P-glycoprotein inhibitior | - | 0.9302 | 93.02% |
| P-glycoprotein substrate | - | 0.9595 | 95.95% |
| CYP3A4 substrate | - | 0.6228 | 62.28% |
| CYP2C9 substrate | - | 0.6314 | 63.14% |
| CYP2D6 substrate | - | 0.8836 | 88.36% |
| CYP3A4 inhibition | - | 0.9103 | 91.03% |
| CYP2C9 inhibition | - | 0.8623 | 86.23% |
| CYP2C19 inhibition | - | 0.7747 | 77.47% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.7425 | 74.25% |
| CYP2C8 inhibition | - | 0.9905 | 99.05% |
| CYP inhibitory promiscuity | - | 0.5979 | 59.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Danger | 0.4270 | 42.70% |
| Eye corrosion | - | 0.8986 | 89.86% |
| Eye irritation | - | 0.9193 | 91.93% |
| Skin irritation | - | 0.5442 | 54.42% |
| Skin corrosion | - | 0.8649 | 86.49% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8355 | 83.55% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.7594 | 75.94% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5251 | 52.51% |
| Acute Oral Toxicity (c) | IV | 0.4715 | 47.15% |
| Estrogen receptor binding | - | 0.7983 | 79.83% |
| Androgen receptor binding | - | 0.8460 | 84.60% |
| Thyroid receptor binding | - | 0.6177 | 61.77% |
| Glucocorticoid receptor binding | - | 0.8487 | 84.87% |
| Aromatase binding | - | 0.8566 | 85.66% |
| PPAR gamma | - | 0.7653 | 76.53% |
| Honey bee toxicity | - | 0.8614 | 86.14% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7356 | 73.56% |
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 | 96.32% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.11% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.30% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.55% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.19% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.04% | 99.23% |
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 | 163064098 |
| LOTUS | LTS0146526 |
| wikiData | Q104086276 |