(R)-3-hydroxy-3-methyl-2-oxopentanoic acid
| Internal ID | e0cc001f-2c9c-418d-b421-fbb84c3e58d0 |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Short-chain keto acids and derivatives |
| IUPAC Name | (3R)-3-hydroxy-3-methyl-2-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m1/s1 |
| InChI Key | YJVOWRAWFXRESP-ZCFIWIBFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H10O4 |
| Molecular Weight | 146.14 g/mol |
| Exact Mass | 146.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (3R)-3-hydroxy-3-methyl-2-oxopentanoic acid |
| (R)-3-hydroxy-3-methyl-2-oxovaleric acid |
| SCHEMBL4425053 |
| CHEBI:34008 |
| LMFA01050457 |
| AKOS006386431 |
| Q27115748 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6292 | 62.92% |
| Caco-2 | + | 0.7698 | 76.98% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7150 | 71.50% |
| OATP2B1 inhibitior | - | 0.8490 | 84.90% |
| OATP1B1 inhibitior | + | 0.9442 | 94.42% |
| OATP1B3 inhibitior | + | 0.9546 | 95.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9459 | 94.59% |
| P-glycoprotein inhibitior | - | 0.9822 | 98.22% |
| P-glycoprotein substrate | - | 0.9759 | 97.59% |
| CYP3A4 substrate | - | 0.7276 | 72.76% |
| CYP2C9 substrate | - | 0.5764 | 57.64% |
| CYP2D6 substrate | - | 0.8875 | 88.75% |
| CYP3A4 inhibition | - | 0.7919 | 79.19% |
| CYP2C9 inhibition | - | 0.8851 | 88.51% |
| CYP2C19 inhibition | - | 0.8974 | 89.74% |
| CYP2D6 inhibition | - | 0.9285 | 92.85% |
| CYP1A2 inhibition | - | 0.9209 | 92.09% |
| CYP2C8 inhibition | - | 0.9751 | 97.51% |
| CYP inhibitory promiscuity | - | 0.9658 | 96.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7211 | 72.11% |
| Carcinogenicity (trinary) | Non-required | 0.7348 | 73.48% |
| Eye corrosion | - | 0.8071 | 80.71% |
| Eye irritation | + | 0.7642 | 76.42% |
| Skin irritation | - | 0.6132 | 61.32% |
| Skin corrosion | - | 0.7258 | 72.58% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7993 | 79.93% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5824 | 58.24% |
| skin sensitisation | - | 0.7644 | 76.44% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.8295 | 82.95% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6525 | 65.25% |
| Acute Oral Toxicity (c) | III | 0.8171 | 81.71% |
| Estrogen receptor binding | - | 0.8943 | 89.43% |
| Androgen receptor binding | - | 0.9030 | 90.30% |
| Thyroid receptor binding | - | 0.7886 | 78.86% |
| Glucocorticoid receptor binding | - | 0.9521 | 95.21% |
| Aromatase binding | - | 0.8801 | 88.01% |
| PPAR gamma | - | 0.9001 | 90.01% |
| Honey bee toxicity | - | 0.9809 | 98.09% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.5588 | 55.88% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.60% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.67% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.02% | 100.00% |
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 | 11954026 |
| LOTUS | LTS0220557 |
| wikiData | Q27115748 |