1-(5-(1-Hydroxypentyl)furan-2-yl)propane-1,2-diol
| Internal ID | a7708fa5-df52-447a-8921-c7ae1bbd5750 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Furanoid fatty acids |
| IUPAC Name | 1-[5-(1-hydroxypentyl)furan-2-yl]propane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O4/c1-3-4-5-9(14)10-6-7-11(16-10)12(15)8(2)13/h6-9,12-15H,3-5H2,1-2H3 |
| InChI Key | CNIZBYKGFNRHNT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H20O4 |
| Molecular Weight | 228.28 g/mol |
| Exact Mass | 228.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 73.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9197 | 91.97% |
| Caco-2 | - | 0.7026 | 70.26% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5439 | 54.39% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8975 | 89.75% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9635 | 96.35% |
| P-glycoprotein inhibitior | - | 0.9687 | 96.87% |
| P-glycoprotein substrate | - | 0.8311 | 83.11% |
| CYP3A4 substrate | - | 0.6626 | 66.26% |
| CYP2C9 substrate | - | 0.7659 | 76.59% |
| CYP2D6 substrate | - | 0.6683 | 66.83% |
| CYP3A4 inhibition | - | 0.8384 | 83.84% |
| CYP2C9 inhibition | - | 0.8017 | 80.17% |
| CYP2C19 inhibition | - | 0.7305 | 73.05% |
| CYP2D6 inhibition | - | 0.8832 | 88.32% |
| CYP1A2 inhibition | - | 0.6866 | 68.66% |
| CYP2C8 inhibition | - | 0.9452 | 94.52% |
| CYP inhibitory promiscuity | - | 0.8445 | 84.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5498 | 54.98% |
| Eye corrosion | - | 0.9530 | 95.30% |
| Eye irritation | - | 0.9791 | 97.91% |
| Skin irritation | - | 0.6409 | 64.09% |
| Skin corrosion | - | 0.8144 | 81.44% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5593 | 55.93% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5371 | 53.71% |
| skin sensitisation | - | 0.7570 | 75.70% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5757 | 57.57% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7509 | 75.09% |
| Acute Oral Toxicity (c) | III | 0.6064 | 60.64% |
| Estrogen receptor binding | - | 0.6463 | 64.63% |
| Androgen receptor binding | - | 0.7266 | 72.66% |
| Thyroid receptor binding | - | 0.5763 | 57.63% |
| Glucocorticoid receptor binding | - | 0.5553 | 55.53% |
| Aromatase binding | - | 0.8589 | 85.89% |
| PPAR gamma | - | 0.6503 | 65.03% |
| Honey bee toxicity | - | 0.9934 | 99.34% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5868 | 58.68% |
| Fish aquatic toxicity | - | 0.4514 | 45.14% |
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 | 97.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.06% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.59% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.69% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.68% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.19% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.87% | 99.17% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 82.24% | 95.00% |
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 | 134158967 |
| LOTUS | LTS0143821 |
| wikiData | Q104965903 |