Ipomeatetrahydrofuran
| Internal ID | 4df15908-5e98-4e37-8b45-81127b5aff65 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-[5-(4-hydroxybutan-2-yl)-2-methyloxolan-2-yl]-4-methylpentan-2-one |
| SMILES (Canonical) | CC(C)CC(=O)CC1(CCC(O1)C(C)CCO)C |
| SMILES (Isomeric) | CC(C)CC(=O)CC1(CCC(O1)C(C)CCO)C |
| InChI | InChI=1S/C15H28O3/c1-11(2)9-13(17)10-15(4)7-5-14(18-15)12(3)6-8-16/h11-12,14,16H,5-10H2,1-4H3 |
| InChI Key | NQUGBBCWSQRMST-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H28O3 |
| Molecular Weight | 256.38 g/mol |
| Exact Mass | 256.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEBI:172500 |
| DTXSID701130198 |
| 1-[5-(4-HYDROXYBUTAN-2-YL)-2-METHYLOXOLAN-2-YL]-4-METHYLPENTAN-2-ONE |
| 4-Methyl-1-[tetrahydro-5-(3-hydroxy-1-methylpropyl)-2-methyl-2-furanyl]-2-pentanone |
| 4-Methyl-1-[tetrahydro-5-(3-hydroxy-1-methylpropyl)-2-methyl-2-furanyl]-2-pentanone, 9CI |
| 92448-62-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | + | 0.8187 | 81.87% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6128 | 61.28% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.9133 | 91.33% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7880 | 78.80% |
| P-glycoprotein inhibitior | - | 0.8727 | 87.27% |
| P-glycoprotein substrate | - | 0.8105 | 81.05% |
| CYP3A4 substrate | + | 0.5808 | 58.08% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.7976 | 79.76% |
| CYP3A4 inhibition | - | 0.8712 | 87.12% |
| CYP2C9 inhibition | - | 0.7243 | 72.43% |
| CYP2C19 inhibition | - | 0.8281 | 82.81% |
| CYP2D6 inhibition | - | 0.9258 | 92.58% |
| CYP1A2 inhibition | - | 0.8520 | 85.20% |
| CYP2C8 inhibition | - | 0.9278 | 92.78% |
| CYP inhibitory promiscuity | - | 0.9506 | 95.06% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6531 | 65.31% |
| Eye corrosion | - | 0.8746 | 87.46% |
| Eye irritation | - | 0.6980 | 69.80% |
| Skin irritation | - | 0.7121 | 71.21% |
| Skin corrosion | - | 0.9547 | 95.47% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7069 | 70.69% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5417 | 54.17% |
| skin sensitisation | - | 0.5924 | 59.24% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7830 | 78.30% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6042 | 60.42% |
| Acute Oral Toxicity (c) | III | 0.7077 | 70.77% |
| Estrogen receptor binding | - | 0.6390 | 63.90% |
| Androgen receptor binding | - | 0.7087 | 70.87% |
| Thyroid receptor binding | + | 0.5711 | 57.11% |
| Glucocorticoid receptor binding | - | 0.5121 | 51.21% |
| Aromatase binding | - | 0.7663 | 76.63% |
| PPAR gamma | - | 0.6598 | 65.98% |
| Honey bee toxicity | - | 0.8826 | 88.26% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8338 | 83.38% |
| Fish aquatic toxicity | - | 0.5456 | 54.56% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.33% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.03% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.12% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.46% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.57% | 97.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.65% | 99.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.26% | 91.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.23% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.84% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.67% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.23% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.51% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.00% | 90.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.49% | 98.75% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.47% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.82% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.63% | 94.45% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.50% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.17% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.18% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 131752981 |
| LOTUS | LTS0253157 |
| wikiData | Q105184085 |