3-Hydroxy-1-[4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one
| Internal ID | 835753ed-6fbd-423a-956b-0dad2b6af0d4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 3-hydroxy-1-[4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O4/c1-4-5-6-7-18(23)19(24)12-20-21-15(9-8-14(2)3)10-11-17(22)16(21)13-25-20/h8,10-11,18,20,22-23H,4-7,9,12-13H2,1-3H3 |
| InChI Key | SQKPJSAFJDLBGU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-1-[4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-hydroxy-1-4-hydroxy-7-3-methylbut-2-enyl-13-dihydro-2-benzofuran-1-yloctan-2-one.jpg "2D Structure of 3-Hydroxy-1-[4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]octan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.5540 | 55.40% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8079 | 80.79% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9116 | 91.16% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6356 | 63.56% |
| BSEP inhibitior | + | 0.6497 | 64.97% |
| P-glycoprotein inhibitior | - | 0.6312 | 63.12% |
| P-glycoprotein substrate | + | 0.5500 | 55.00% |
| CYP3A4 substrate | + | 0.5790 | 57.90% |
| CYP2C9 substrate | - | 0.6033 | 60.33% |
| CYP2D6 substrate | - | 0.6853 | 68.53% |
| CYP3A4 inhibition | + | 0.7556 | 75.56% |
| CYP2C9 inhibition | - | 0.6575 | 65.75% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.7840 | 78.40% |
| CYP1A2 inhibition | + | 0.8176 | 81.76% |
| CYP2C8 inhibition | - | 0.6600 | 66.00% |
| CYP inhibitory promiscuity | - | 0.5057 | 50.57% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6270 | 62.70% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.8466 | 84.66% |
| Skin irritation | - | 0.7361 | 73.61% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.6518 | 65.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5877 | 58.77% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5426 | 54.26% |
| skin sensitisation | - | 0.7555 | 75.55% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7920 | 79.20% |
| Acute Oral Toxicity (c) | III | 0.4807 | 48.07% |
| Estrogen receptor binding | + | 0.7233 | 72.33% |
| Androgen receptor binding | + | 0.6800 | 68.00% |
| Thyroid receptor binding | + | 0.5877 | 58.77% |
| Glucocorticoid receptor binding | + | 0.7765 | 77.65% |
| Aromatase binding | + | 0.5804 | 58.04% |
| PPAR gamma | + | 0.8159 | 81.59% |
| Honey bee toxicity | - | 0.9157 | 91.57% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5047 | 50.47% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 98.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.47% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.74% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.82% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.64% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.13% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.97% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.26% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.28% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.90% | 91.49% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.85% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.40% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.23% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.39% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.21% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.06% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.91% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.65% | 86.33% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.42% | 96.37% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.01% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163011298 |
| LOTUS | LTS0269692 |
| wikiData | Q104197518 |