3-Hydroxy-3,5-bis(hydroxymethyl)oxolan-2-one
| Internal ID | 7fe6a234-0d01-4c33-acca-caebb601ae93 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 3-hydroxy-3,5-bis(hydroxymethyl)oxolan-2-one |
| SMILES (Canonical) | C1C(OC(=O)C1(CO)O)CO |
| SMILES (Isomeric) | C1C(OC(=O)C1(CO)O)CO |
| InChI | InChI=1S/C6H10O5/c7-2-4-1-6(10,3-8)5(9)11-4/h4,7-8,10H,1-3H2 |
| InChI Key | KMUZIMNQBZNRHZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H10O5 |
| Molecular Weight | 162.14 g/mol |
| Exact Mass | 162.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.98 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| NSC-19770 |
| NSC119186 |
| NSC-119186 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5755 | 57.55% |
| Caco-2 | - | 0.8221 | 82.21% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7416 | 74.16% |
| OATP2B1 inhibitior | - | 0.8459 | 84.59% |
| OATP1B1 inhibitior | + | 0.9713 | 97.13% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9618 | 96.18% |
| P-glycoprotein inhibitior | - | 0.9898 | 98.98% |
| P-glycoprotein substrate | - | 0.9678 | 96.78% |
| CYP3A4 substrate | - | 0.6150 | 61.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8287 | 82.87% |
| CYP3A4 inhibition | - | 0.9753 | 97.53% |
| CYP2C9 inhibition | - | 0.9515 | 95.15% |
| CYP2C19 inhibition | - | 0.9156 | 91.56% |
| CYP2D6 inhibition | - | 0.9605 | 96.05% |
| CYP1A2 inhibition | - | 0.9307 | 93.07% |
| CYP2C8 inhibition | - | 0.9876 | 98.76% |
| CYP inhibitory promiscuity | - | 0.9856 | 98.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6469 | 64.69% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | + | 0.8598 | 85.98% |
| Skin irritation | - | 0.8057 | 80.57% |
| Skin corrosion | - | 0.9269 | 92.69% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7840 | 78.40% |
| Micronuclear | - | 0.8626 | 86.26% |
| Hepatotoxicity | + | 0.5815 | 58.15% |
| skin sensitisation | - | 0.9249 | 92.49% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7341 | 73.41% |
| Acute Oral Toxicity (c) | IV | 0.5531 | 55.31% |
| Estrogen receptor binding | - | 0.8439 | 84.39% |
| Androgen receptor binding | - | 0.7724 | 77.24% |
| Thyroid receptor binding | - | 0.7832 | 78.32% |
| Glucocorticoid receptor binding | - | 0.6719 | 67.19% |
| Aromatase binding | - | 0.7719 | 77.19% |
| PPAR gamma | - | 0.8106 | 81.06% |
| Honey bee toxicity | - | 0.9132 | 91.32% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.8145 | 81.45% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.20% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.19% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.07% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.97% | 94.45% |
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| PubChem | 273758 |
| LOTUS | LTS0062231 |
| wikiData | Q105143215 |