(2R*,4S*)-2-((1'S*)-hydroxy-4'-methylpentyl)-4-(hydroxymethyl)butanolide
| Internal ID | 0b71a228-bce8-4360-b50e-e1ed0b6a06c2 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3R,5S)-5-(hydroxymethyl)-3-[(1S)-1-hydroxy-4-methylpentyl]oxolan-2-one |
| SMILES (Canonical) | CC(C)CCC(C1CC(OC1=O)CO)O |
| SMILES (Isomeric) | CC(C)CC[C@@H]([C@H]1C[C@H](OC1=O)CO)O |
| InChI | InChI=1S/C11H20O4/c1-7(2)3-4-10(13)9-5-8(6-12)15-11(9)14/h7-10,12-13H,3-6H2,1-2H3/t8-,9+,10-/m0/s1 |
| InChI Key | OMQVQJDDMZUVNL-AEJSXWLSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H20O4 |
| Molecular Weight | 216.27 g/mol |
| Exact Mass | 216.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9573 | 95.73% |
| Caco-2 | - | 0.5968 | 59.68% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8250 | 82.50% |
| OATP2B1 inhibitior | - | 0.8463 | 84.63% |
| OATP1B1 inhibitior | + | 0.9583 | 95.83% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.7042 | 70.42% |
| BSEP inhibitior | - | 0.9661 | 96.61% |
| P-glycoprotein inhibitior | - | 0.9635 | 96.35% |
| P-glycoprotein substrate | - | 0.7506 | 75.06% |
| CYP3A4 substrate | - | 0.5552 | 55.52% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8540 | 85.40% |
| CYP3A4 inhibition | - | 0.9049 | 90.49% |
| CYP2C9 inhibition | - | 0.9129 | 91.29% |
| CYP2C19 inhibition | - | 0.9226 | 92.26% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.8504 | 85.04% |
| CYP2C8 inhibition | - | 0.9920 | 99.20% |
| CYP inhibitory promiscuity | - | 0.9764 | 97.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7603 | 76.03% |
| Eye corrosion | - | 0.9768 | 97.68% |
| Eye irritation | - | 0.5519 | 55.19% |
| Skin irritation | - | 0.7501 | 75.01% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | - | 0.7483 | 74.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8042 | 80.42% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9146 | 91.46% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4937 | 49.37% |
| Acute Oral Toxicity (c) | III | 0.6012 | 60.12% |
| Estrogen receptor binding | - | 0.9235 | 92.35% |
| Androgen receptor binding | - | 0.7230 | 72.30% |
| Thyroid receptor binding | - | 0.7151 | 71.51% |
| Glucocorticoid receptor binding | - | 0.6434 | 64.34% |
| Aromatase binding | - | 0.8051 | 80.51% |
| PPAR gamma | - | 0.6795 | 67.95% |
| Honey bee toxicity | - | 0.9385 | 93.85% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.7590 | 75.90% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.25% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.74% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.93% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.26% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.47% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.11% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.36% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.08% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.84% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.34% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.12% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.43% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 38350557 |
| LOTUS | LTS0014255 |
| wikiData | Q105194465 |