5-hydroxy-3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-3H-2-benzofuran-1-one
| Internal ID | d7c1a100-3d0e-4489-885d-4b9569b7ca53 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 5-hydroxy-3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O6/c1-16(24)12-13-17(25)10-8-6-4-3-5-7-9-11-20-19-14-18(26)15-21(28-2)22(19)23(27)29-20/h14-16,20,24,26H,3-13H2,1-2H3 |
| InChI Key | OROJAERRGGSBPD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O6 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.85 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | - | 0.5795 | 57.95% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8110 | 81.10% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8855 | 88.55% |
| OATP1B3 inhibitior | + | 0.9052 | 90.52% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6221 | 62.21% |
| P-glycoprotein inhibitior | - | 0.4388 | 43.88% |
| P-glycoprotein substrate | - | 0.5426 | 54.26% |
| CYP3A4 substrate | + | 0.6247 | 62.47% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.8126 | 81.26% |
| CYP3A4 inhibition | - | 0.7250 | 72.50% |
| CYP2C9 inhibition | - | 0.9048 | 90.48% |
| CYP2C19 inhibition | - | 0.8312 | 83.12% |
| CYP2D6 inhibition | - | 0.8897 | 88.97% |
| CYP1A2 inhibition | + | 0.6459 | 64.59% |
| CYP2C8 inhibition | + | 0.5205 | 52.05% |
| CYP inhibitory promiscuity | - | 0.9231 | 92.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7173 | 71.73% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.8768 | 87.68% |
| Skin irritation | - | 0.8305 | 83.05% |
| Skin corrosion | - | 0.9438 | 94.38% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6478 | 64.78% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8700 | 87.00% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7143 | 71.43% |
| Acute Oral Toxicity (c) | III | 0.3950 | 39.50% |
| Estrogen receptor binding | - | 0.5941 | 59.41% |
| Androgen receptor binding | + | 0.6611 | 66.11% |
| Thyroid receptor binding | - | 0.5247 | 52.47% |
| Glucocorticoid receptor binding | + | 0.5798 | 57.98% |
| Aromatase binding | - | 0.6005 | 60.05% |
| PPAR gamma | + | 0.6083 | 60.83% |
| Honey bee toxicity | - | 0.8711 | 87.11% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9727 | 97.27% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.28% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.03% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.84% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.88% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.59% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.35% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.95% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.72% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.61% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.23% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.89% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.81% | 82.38% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.70% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.20% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.71% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9875758 |
| LOTUS | LTS0249366 |
| wikiData | Q104193673 |