1-[4-Hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]octane-2,3-diol
| Internal ID | 5352a698-63d8-47d8-977e-ae7c72f6ffcd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 1-[4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]octane-2,3-diol |
| SMILES (Canonical) | CCCCCC(C(CC1C2=C(C=CC(=C2CO1)O)CC=C(C)C)O)O |
| SMILES (Isomeric) | CCCCCC(C(CC1C2=C(C=CC(=C2CO1)O)CC=C(C)C)O)O |
| InChI | InChI=1S/C21H32O4/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/h8,10-11,18-20,22-24H,4-7,9,12-13H2,1-3H3 |
| InChI Key | CDZGNGSWCSIISG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 1-[4-Hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]octane-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/1-4-hydroxy-7-3-methylbut-2-enyl-13-dihydro-2-benzofuran-1-yloctane-23-diol.jpg "2D Structure of 1-[4-Hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]octane-2,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | - | 0.5775 | 57.75% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7572 | 75.72% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9210 | 92.10% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6542 | 65.42% |
| BSEP inhibitior | - | 0.5770 | 57.70% |
| P-glycoprotein inhibitior | - | 0.7143 | 71.43% |
| P-glycoprotein substrate | + | 0.5115 | 51.15% |
| CYP3A4 substrate | + | 0.5629 | 56.29% |
| CYP2C9 substrate | - | 0.7867 | 78.67% |
| CYP2D6 substrate | + | 0.3802 | 38.02% |
| CYP3A4 inhibition | + | 0.6541 | 65.41% |
| CYP2C9 inhibition | - | 0.6910 | 69.10% |
| CYP2C19 inhibition | - | 0.5567 | 55.67% |
| CYP2D6 inhibition | - | 0.8146 | 81.46% |
| CYP1A2 inhibition | + | 0.7434 | 74.34% |
| CYP2C8 inhibition | - | 0.6700 | 67.00% |
| CYP inhibitory promiscuity | - | 0.6252 | 62.52% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6163 | 61.63% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9337 | 93.37% |
| Skin irritation | - | 0.7363 | 73.63% |
| Skin corrosion | - | 0.9432 | 94.32% |
| Ames mutagenesis | - | 0.6072 | 60.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4540 | 45.40% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5401 | 54.01% |
| skin sensitisation | - | 0.7375 | 73.75% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7586 | 75.86% |
| Acute Oral Toxicity (c) | III | 0.5365 | 53.65% |
| Estrogen receptor binding | + | 0.7083 | 70.83% |
| Androgen receptor binding | + | 0.5825 | 58.25% |
| Thyroid receptor binding | + | 0.6652 | 66.52% |
| Glucocorticoid receptor binding | + | 0.6121 | 61.21% |
| Aromatase binding | + | 0.5575 | 55.75% |
| PPAR gamma | + | 0.7478 | 74.78% |
| Honey bee toxicity | - | 0.9058 | 90.58% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6014 | 60.14% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 | 99.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.26% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.11% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.75% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.87% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.43% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.30% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.48% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.28% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.92% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.66% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.04% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.97% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.59% | 97.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.56% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.40% | 92.08% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.30% | 91.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.06% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.51% | 92.88% |
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| PubChem | 162851137 |
| LOTUS | LTS0016790 |
| wikiData | Q104994407 |