3-Hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
| Internal ID | 9a826a7b-999a-428b-8451-6d321f497574 |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Gamma-keto acids and derivatives |
| IUPAC Name | 3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate |
| SMILES (Canonical) | CC(=O)C(CC(=O)[O-])(C[N+](C)(C)C)O |
| SMILES (Isomeric) | CC(=O)C(CC(=O)[O-])(C[N+](C)(C)C)O |
| InChI | InChI=1S/C9H17NO4/c1-7(11)9(14,5-8(12)13)6-10(2,3)4/h14H,5-6H2,1-4H3 |
| InChI Key | GJTJQSPLLQWKMB-UHFFFAOYSA-N |
| Popularity | 1,130 references in papers |
| Molecular Formula | C9H17NO4 |
| Molecular Weight | 203.24 g/mol |
| Exact Mass | 203.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| GJTJQSPLLQWKMB-UHFFFAOYSA-N |
![2D Structure of 3-Hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/3-hydroxy-4-oxo-3-trimethylazaniumylmethylpentanoate.jpg "2D Structure of 3-Hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9692 | 96.92% |
| Caco-2 | + | 0.8546 | 85.46% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5755 | 57.55% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9602 | 96.02% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9606 | 96.06% |
| P-glycoprotein inhibitior | - | 0.9522 | 95.22% |
| P-glycoprotein substrate | - | 0.9397 | 93.97% |
| CYP3A4 substrate | - | 0.6186 | 61.86% |
| CYP2C9 substrate | - | 0.5984 | 59.84% |
| CYP2D6 substrate | - | 0.8431 | 84.31% |
| CYP3A4 inhibition | - | 0.9003 | 90.03% |
| CYP2C9 inhibition | - | 0.9161 | 91.61% |
| CYP2C19 inhibition | - | 0.9035 | 90.35% |
| CYP2D6 inhibition | - | 0.9205 | 92.05% |
| CYP1A2 inhibition | - | 0.9213 | 92.13% |
| CYP2C8 inhibition | - | 0.9595 | 95.95% |
| CYP inhibitory promiscuity | - | 0.9949 | 99.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6531 | 65.31% |
| Eye corrosion | - | 0.8893 | 88.93% |
| Eye irritation | + | 0.8811 | 88.11% |
| Skin irritation | - | 0.7414 | 74.14% |
| Skin corrosion | - | 0.8854 | 88.54% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6547 | 65.47% |
| Micronuclear | - | 0.7126 | 71.26% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8535 | 85.35% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6004 | 60.04% |
| Acute Oral Toxicity (c) | III | 0.6942 | 69.42% |
| Estrogen receptor binding | - | 0.9157 | 91.57% |
| Androgen receptor binding | - | 0.7794 | 77.94% |
| Thyroid receptor binding | - | 0.8118 | 81.18% |
| Glucocorticoid receptor binding | - | 0.8826 | 88.26% |
| Aromatase binding | - | 0.8429 | 84.29% |
| PPAR gamma | - | 0.7718 | 77.18% |
| Honey bee toxicity | - | 0.9575 | 95.75% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.8405 | 84.05% |
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 | 92.04% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.82% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.45% | 94.73% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.93% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 129627848 |
| LOTUS | LTS0180623 |
| wikiData | Q105106960 |