8-hydroxypregaliellalactone B
| Internal ID | 399612d3-5a21-46b4-a97e-429ae864d561 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (2S)-2-but-3-enyl-4-(1-hydroxypropyl)-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O3/c1-3-5-6-8-7-9(10(12)4-2)11(13)14-8/h3,7-8,10,12H,1,4-6H2,2H3/t8-,10?/m0/s1 |
| InChI Key | HGZDGKOKKUFJII-PEHGTWAWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H16O3 |
| Molecular Weight | 196.24 g/mol |
| Exact Mass | 196.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.6850 | 68.50% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6346 | 63.46% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.8503 | 85.03% |
| OATP1B3 inhibitior | + | 0.9589 | 95.89% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9209 | 92.09% |
| P-glycoprotein inhibitior | - | 0.9481 | 94.81% |
| P-glycoprotein substrate | - | 0.9403 | 94.03% |
| CYP3A4 substrate | - | 0.5354 | 53.54% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.8582 | 85.82% |
| CYP2C9 inhibition | - | 0.9232 | 92.32% |
| CYP2C19 inhibition | - | 0.7584 | 75.84% |
| CYP2D6 inhibition | - | 0.9501 | 95.01% |
| CYP1A2 inhibition | - | 0.8401 | 84.01% |
| CYP2C8 inhibition | - | 0.9394 | 93.94% |
| CYP inhibitory promiscuity | - | 0.8441 | 84.41% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5512 | 55.12% |
| Eye corrosion | - | 0.8177 | 81.77% |
| Eye irritation | - | 0.6308 | 63.08% |
| Skin irritation | + | 0.5559 | 55.59% |
| Skin corrosion | - | 0.7563 | 75.63% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7051 | 70.51% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5369 | 53.69% |
| skin sensitisation | - | 0.6043 | 60.43% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5568 | 55.68% |
| Acute Oral Toxicity (c) | III | 0.6941 | 69.41% |
| Estrogen receptor binding | - | 0.6537 | 65.37% |
| Androgen receptor binding | - | 0.9012 | 90.12% |
| Thyroid receptor binding | - | 0.7333 | 73.33% |
| Glucocorticoid receptor binding | - | 0.6470 | 64.70% |
| Aromatase binding | - | 0.8351 | 83.51% |
| PPAR gamma | - | 0.8219 | 82.19% |
| Honey bee toxicity | - | 0.8786 | 87.86% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.3713 | 37.13% |
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 | 96.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.22% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.44% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.61% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.69% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.63% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.26% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.07% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.05% | 89.34% |
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 | 146683487 |
| LOTUS | LTS0060159 |
| wikiData | Q105028094 |