1-(4-Hydroxy-1,3-dihydro-2-benzouran-1-yl)decane-2,3,5-triol
| Internal ID | 114f6040-f044-4903-a478-a12cf7d04d3a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)decane-2,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H28O5/c1-2-3-4-6-12(19)9-16(21)17(22)10-18-13-7-5-8-15(20)14(13)11-23-18/h5,7-8,12,16-22H,2-4,6,9-11H2,1H3 |
| InChI Key | JPNLCADTWLAJNU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H28O5 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | - | 0.7412 | 74.12% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6177 | 61.77% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9097 | 90.97% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8042 | 80.42% |
| BSEP inhibitior | - | 0.8245 | 82.45% |
| P-glycoprotein inhibitior | - | 0.8408 | 84.08% |
| P-glycoprotein substrate | + | 0.6664 | 66.64% |
| CYP3A4 substrate | + | 0.5791 | 57.91% |
| CYP2C9 substrate | - | 0.7790 | 77.90% |
| CYP2D6 substrate | + | 0.4134 | 41.34% |
| CYP3A4 inhibition | - | 0.6841 | 68.41% |
| CYP2C9 inhibition | - | 0.8169 | 81.69% |
| CYP2C19 inhibition | - | 0.6304 | 63.04% |
| CYP2D6 inhibition | - | 0.8933 | 89.33% |
| CYP1A2 inhibition | + | 0.5121 | 51.21% |
| CYP2C8 inhibition | + | 0.4434 | 44.34% |
| CYP inhibitory promiscuity | - | 0.7892 | 78.92% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6146 | 61.46% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9420 | 94.20% |
| Skin irritation | - | 0.6570 | 65.70% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4657 | 46.57% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5124 | 51.24% |
| skin sensitisation | - | 0.7086 | 70.86% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7480 | 74.80% |
| Acute Oral Toxicity (c) | III | 0.6385 | 63.85% |
| Estrogen receptor binding | + | 0.8515 | 85.15% |
| Androgen receptor binding | - | 0.5872 | 58.72% |
| Thyroid receptor binding | + | 0.7416 | 74.16% |
| Glucocorticoid receptor binding | - | 0.5194 | 51.94% |
| Aromatase binding | - | 0.5846 | 58.46% |
| PPAR gamma | + | 0.7517 | 75.17% |
| Honey bee toxicity | - | 0.9621 | 96.21% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5404 | 54.04% |
| Fish aquatic toxicity | + | 0.9425 | 94.25% |
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 | 99.09% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 97.96% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.28% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.83% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.93% | 93.99% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.89% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.06% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.12% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.20% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.20% | 92.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.12% | 91.49% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.42% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.78% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.39% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.05% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.15% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591661 |
| LOTUS | LTS0006375 |
| wikiData | Q104169762 |