(R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid
| Internal ID | 2c9ec1f9-8bf1-42cb-b859-6047e11d4501 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | (3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid |
| SMILES (Canonical) | CC(CC(=O)OC(C)CC(=O)O)O |
| SMILES (Isomeric) | C[C@H](CC(=O)O[C@H](C)CC(=O)O)O |
| InChI | InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/t5-,6-/m1/s1 |
| InChI Key | RILHUWWTCSDPAN-PHDIDXHHSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C8H14O5 |
| Molecular Weight | 190.19 g/mol |
| Exact Mass | 190.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid |
| Butanoic acid, 3-hydroxy-, (1R)-2-carboxy-1-methylethyl ester, (3R)- |
| (3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoic acid |
| C04546 |
| SCHEMBL2510666 |
| CHEBI:17663 |
| DTXSID00420082 |
| CHEBI:140392 |
| 3r-(3r-hydroxybutyryloxy)butyric acid |
| (r)-3-[(r)-3-hydroxybutyryloxy]-butyric acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/r-3-r-3-hydroxybutanoyloxybutanoic-acid.jpg "2D Structure of (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8965 | 89.65% |
| Caco-2 | - | 0.5657 | 56.57% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8278 | 82.78% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.9297 | 92.97% |
| OATP1B3 inhibitior | + | 0.9552 | 95.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9659 | 96.59% |
| P-glycoprotein inhibitior | - | 0.9792 | 97.92% |
| P-glycoprotein substrate | - | 0.9408 | 94.08% |
| CYP3A4 substrate | - | 0.6647 | 66.47% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.9164 | 91.64% |
| CYP2C9 inhibition | - | 0.9390 | 93.90% |
| CYP2C19 inhibition | - | 0.9399 | 93.99% |
| CYP2D6 inhibition | - | 0.9500 | 95.00% |
| CYP1A2 inhibition | - | 0.9452 | 94.52% |
| CYP2C8 inhibition | - | 0.9745 | 97.45% |
| CYP inhibitory promiscuity | - | 0.9777 | 97.77% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.5415 | 54.15% |
| Carcinogenicity (trinary) | Non-required | 0.7635 | 76.35% |
| Eye corrosion | + | 0.7058 | 70.58% |
| Eye irritation | + | 0.9612 | 96.12% |
| Skin irritation | - | 0.8463 | 84.63% |
| Skin corrosion | - | 0.8670 | 86.70% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8640 | 86.40% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6459 | 64.59% |
| skin sensitisation | - | 0.9019 | 90.19% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6115 | 61.15% |
| Acute Oral Toxicity (c) | III | 0.7924 | 79.24% |
| Estrogen receptor binding | - | 0.9439 | 94.39% |
| Androgen receptor binding | - | 0.7488 | 74.88% |
| Thyroid receptor binding | - | 0.7644 | 76.44% |
| Glucocorticoid receptor binding | - | 0.7296 | 72.96% |
| Aromatase binding | - | 0.8477 | 84.77% |
| PPAR gamma | - | 0.9149 | 91.49% |
| Honey bee toxicity | - | 0.9320 | 93.20% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.6967 | 69.67% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.05% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.64% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.36% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.35% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.02% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.05% | 82.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.79% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5459971 |
| LOTUS | LTS0187058 |
| wikiData | Q27102511 |