(2SR, 3RS)-2-benzyltetrahydrofuran-3-ol
| Internal ID | aa9f88e5-1ccc-4db8-9f32-186bc586b4b4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | (2R,3S)-2-benzyloxolan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O2/c12-10-6-7-13-11(10)8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11+/m0/s1 |
| InChI Key | YJXMOZYTZIZNQG-WDEREUQCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O2 |
| Molecular Weight | 178.23 g/mol |
| Exact Mass | 178.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.9233 | 92.33% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7917 | 79.17% |
| OATP2B1 inhibitior | - | 0.8644 | 86.44% |
| OATP1B1 inhibitior | + | 0.9481 | 94.81% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9504 | 95.04% |
| P-glycoprotein inhibitior | - | 0.9853 | 98.53% |
| P-glycoprotein substrate | - | 0.9525 | 95.25% |
| CYP3A4 substrate | - | 0.6024 | 60.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3944 | 39.44% |
| CYP3A4 inhibition | - | 0.9682 | 96.82% |
| CYP2C9 inhibition | - | 0.8565 | 85.65% |
| CYP2C19 inhibition | - | 0.7079 | 70.79% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.7772 | 77.72% |
| CYP2C8 inhibition | - | 0.7671 | 76.71% |
| CYP inhibitory promiscuity | - | 0.8493 | 84.93% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.4841 | 48.41% |
| Eye corrosion | - | 0.9067 | 90.67% |
| Eye irritation | + | 0.7816 | 78.16% |
| Skin irritation | + | 0.5263 | 52.63% |
| Skin corrosion | - | 0.9072 | 90.72% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4060 | 40.60% |
| Micronuclear | - | 0.8756 | 87.56% |
| Hepatotoxicity | + | 0.5819 | 58.19% |
| skin sensitisation | - | 0.7587 | 75.87% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8588 | 85.88% |
| Acute Oral Toxicity (c) | III | 0.7954 | 79.54% |
| Estrogen receptor binding | - | 0.8284 | 82.84% |
| Androgen receptor binding | - | 0.7612 | 76.12% |
| Thyroid receptor binding | - | 0.8385 | 83.85% |
| Glucocorticoid receptor binding | - | 0.7776 | 77.76% |
| Aromatase binding | - | 0.9068 | 90.68% |
| PPAR gamma | - | 0.5904 | 59.04% |
| Honey bee toxicity | - | 0.9557 | 95.57% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.6471 | 64.71% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.86% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.90% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.53% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.51% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.57% | 97.64% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.70% | 92.62% |
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 | 139587651 |
| LOTUS | LTS0008591 |
| wikiData | Q77571218 |