1-(4-Hydroxy-1,3-dihydro-2-benzofuran-1-yl)decane-2,3,4,5-tetrol
| Internal ID | 5d7445d8-a959-4f27-8d76-2f94ac8e483c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 1-(4-hydroxy-1,3-dihydro-2-benzofuran-1-yl)decane-2,3,4,5-tetrol |
| SMILES (Canonical) | CCCCCC(C(C(C(CC1C2=C(CO1)C(=CC=C2)O)O)O)O)O |
| SMILES (Isomeric) | CCCCCC(C(C(C(CC1C2=C(CO1)C(=CC=C2)O)O)O)O)O |
| InChI | InChI=1S/C18H28O6/c1-2-3-4-7-14(20)17(22)18(23)15(21)9-16-11-6-5-8-13(19)12(11)10-24-16/h5-6,8,14-23H,2-4,7,9-10H2,1H3 |
| InChI Key | HNQPGCGWGUMCPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H28O6 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | - | 0.7871 | 78.71% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6177 | 61.77% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8042 | 80.42% |
| BSEP inhibitior | - | 0.8886 | 88.86% |
| P-glycoprotein inhibitior | - | 0.8718 | 87.18% |
| P-glycoprotein substrate | + | 0.5884 | 58.84% |
| CYP3A4 substrate | + | 0.5659 | 56.59% |
| 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 | + | 0.4857 | 48.57% |
| 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 | - | 0.9723 | 97.23% |
| Skin irritation | - | 0.6570 | 65.70% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4483 | 44.83% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5126 | 51.26% |
| skin sensitisation | - | 0.7086 | 70.86% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7004 | 70.04% |
| Acute Oral Toxicity (c) | III | 0.6385 | 63.85% |
| Estrogen receptor binding | + | 0.7089 | 70.89% |
| Androgen receptor binding | - | 0.5782 | 57.82% |
| Thyroid receptor binding | + | 0.6850 | 68.50% |
| Glucocorticoid receptor binding | - | 0.4859 | 48.59% |
| Aromatase binding | - | 0.5736 | 57.36% |
| PPAR gamma | + | 0.6154 | 61.54% |
| Honey bee toxicity | - | 0.9748 | 97.48% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5104 | 51.04% |
| 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 | 98.56% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.69% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.83% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.78% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.31% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.18% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.51% | 97.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.81% | 93.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.97% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.96% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.50% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.40% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.55% | 90.71% |
| CHEMBL240 | Q12809 | HERG | 84.54% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.36% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.28% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.27% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.02% | 99.23% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 80.24% | 96.42% |
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 | 139591662 |
| LOTUS | LTS0215952 |
| wikiData | Q105116933 |