2-[(2-Hydroxyoxolan-2-yl)methoxymethyl]oxolan-2-ol
| Internal ID | b58f2be8-92ed-4240-a0a1-55bd886a970b |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | 2-[(2-hydroxyoxolan-2-yl)methoxymethyl]oxolan-2-ol |
| SMILES (Canonical) | C1CC(OC1)(COCC2(CCCO2)O)O |
| SMILES (Isomeric) | C1CC(OC1)(COCC2(CCCO2)O)O |
| InChI | InChI=1S/C10H18O5/c11-9(3-1-5-14-9)7-13-8-10(12)4-2-6-15-10/h11-12H,1-8H2 |
| InChI Key | YYWJMBASAIHXNZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18O5 |
| Molecular Weight | 218.25 g/mol |
| Exact Mass | 218.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[(2-Hydroxyoxolan-2-yl)methoxymethyl]oxolan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-hydroxyoxolan-2-ylmethoxymethyloxolan-2-ol.jpg "2D Structure of 2-[(2-Hydroxyoxolan-2-yl)methoxymethyl]oxolan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6148 | 61.48% |
| Caco-2 | + | 0.7405 | 74.05% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7950 | 79.50% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9552 | 95.52% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8874 | 88.74% |
| P-glycoprotein inhibitior | - | 0.9639 | 96.39% |
| P-glycoprotein substrate | - | 0.9814 | 98.14% |
| CYP3A4 substrate | - | 0.6100 | 61.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7721 | 77.21% |
| CYP3A4 inhibition | - | 0.9680 | 96.80% |
| CYP2C9 inhibition | - | 0.9169 | 91.69% |
| CYP2C19 inhibition | - | 0.8420 | 84.20% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | - | 0.9252 | 92.52% |
| CYP2C8 inhibition | - | 0.9540 | 95.40% |
| CYP inhibitory promiscuity | - | 0.9637 | 96.37% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5360 | 53.60% |
| Eye corrosion | - | 0.9308 | 93.08% |
| Eye irritation | + | 0.8955 | 89.55% |
| Skin irritation | - | 0.8278 | 82.78% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7099 | 70.99% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5024 | 50.24% |
| skin sensitisation | - | 0.8987 | 89.87% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6594 | 65.94% |
| Acute Oral Toxicity (c) | III | 0.6281 | 62.81% |
| Estrogen receptor binding | - | 0.7525 | 75.25% |
| Androgen receptor binding | - | 0.7233 | 72.33% |
| Thyroid receptor binding | - | 0.5983 | 59.83% |
| Glucocorticoid receptor binding | - | 0.5227 | 52.27% |
| Aromatase binding | - | 0.8047 | 80.47% |
| PPAR gamma | - | 0.8134 | 81.34% |
| Honey bee toxicity | - | 0.8568 | 85.68% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.8582 | 85.82% |
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 | 94.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.70% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.94% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.88% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74929581 |
| LOTUS | LTS0145370 |
| wikiData | Q104202204 |