10,11-Dihydroxylaureonitol
| Internal ID | e69c5314-7d8d-473a-a8bb-cd72bc98f83b |
| Taxonomy | Organoheterocyclic compounds > Tetrahydrofurans |
| IUPAC Name | (E,2R,3R)-5-[(3S,4R,5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxyoxolan-3-yl]pent-4-ene-2,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O4/c1-3-4-5-12-13(16)10(8-17-12)6-7-11(15)9(2)14/h3-7,9-16H,1,8H2,2H3/b5-4+,7-6+/t9-,10+,11-,12+,13-/m1/s1 |
| InChI Key | GRRMTYVEANIPCO-ZSOFTDQWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H20O4 |
| Molecular Weight | 240.29 g/mol |
| Exact Mass | 240.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL4860838 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8180 | 81.80% |
| Caco-2 | - | 0.5888 | 58.88% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6631 | 66.31% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9276 | 92.76% |
| OATP1B3 inhibitior | + | 0.9735 | 97.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9354 | 93.54% |
| P-glycoprotein inhibitior | - | 0.9500 | 95.00% |
| P-glycoprotein substrate | - | 0.8495 | 84.95% |
| CYP3A4 substrate | + | 0.5167 | 51.67% |
| CYP2C9 substrate | - | 0.8042 | 80.42% |
| CYP2D6 substrate | - | 0.8127 | 81.27% |
| CYP3A4 inhibition | - | 0.9477 | 94.77% |
| CYP2C9 inhibition | - | 0.8611 | 86.11% |
| CYP2C19 inhibition | - | 0.8821 | 88.21% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | - | 0.7149 | 71.49% |
| CYP2C8 inhibition | - | 0.8889 | 88.89% |
| CYP inhibitory promiscuity | - | 0.8173 | 81.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5700 | 57.00% |
| Eye corrosion | - | 0.9328 | 93.28% |
| Eye irritation | - | 0.9670 | 96.70% |
| Skin irritation | - | 0.6709 | 67.09% |
| Skin corrosion | - | 0.7332 | 73.32% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5424 | 54.24% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6420 | 64.20% |
| skin sensitisation | - | 0.8256 | 82.56% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7168 | 71.68% |
| Acute Oral Toxicity (c) | III | 0.4770 | 47.70% |
| Estrogen receptor binding | - | 0.5824 | 58.24% |
| Androgen receptor binding | - | 0.8380 | 83.80% |
| Thyroid receptor binding | - | 0.4934 | 49.34% |
| Glucocorticoid receptor binding | + | 0.6985 | 69.85% |
| Aromatase binding | - | 0.7033 | 70.33% |
| PPAR gamma | + | 0.5279 | 52.79% |
| Honey bee toxicity | - | 0.4935 | 49.35% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.6613 | 66.13% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.10% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.22% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.38% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.52% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.41% | 90.71% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 84.29% | 82.05% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.38% | 92.78% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.40% | 97.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.86% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.54% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.19% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.60% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591688 |
| LOTUS | LTS0116817 |
| wikiData | Q105016378 |