[(5R)-5-carboxy-5-hydroxypentyl]-trimethylazanium
| Internal ID | 4f8bdf6a-39e3-452f-beb6-3570709c088c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | [(5R)-5-carboxy-5-hydroxypentyl]-trimethylazanium |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H19NO3/c1-10(2,3)7-5-4-6-8(11)9(12)13/h8,11H,4-7H2,1-3H3/p+1/t8-/m1/s1 |
| InChI Key | RGNCPYJIFMKRFI-MRVPVSSYSA-O |
| Popularity | 2 references in papers |
| Molecular Formula | C9H20NO3+ |
| Molecular Weight | 190.26 g/mol |
| Exact Mass | 190.14431850 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.31 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(5R)-5-carboxy-5-hydroxypentyl]-trimethylazanium](https://plantaedb.com/storage/docs/compounds/2023/11/5r-5-carboxy-5-hydroxypentyl-trimethylazanium.jpg "2D Structure of [(5R)-5-carboxy-5-hydroxypentyl]-trimethylazanium")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9742 | 97.42% |
| Caco-2 | - | 0.6085 | 60.85% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6006 | 60.06% |
| OATP2B1 inhibitior | - | 0.8361 | 83.61% |
| OATP1B1 inhibitior | + | 0.9574 | 95.74% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9827 | 98.27% |
| P-glycoprotein inhibitior | - | 0.9818 | 98.18% |
| P-glycoprotein substrate | - | 0.9393 | 93.93% |
| CYP3A4 substrate | - | 0.6257 | 62.57% |
| CYP2C9 substrate | + | 0.7945 | 79.45% |
| CYP2D6 substrate | - | 0.7998 | 79.98% |
| CYP3A4 inhibition | - | 0.8932 | 89.32% |
| CYP2C9 inhibition | - | 0.8632 | 86.32% |
| CYP2C19 inhibition | - | 0.9185 | 91.85% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.8823 | 88.23% |
| CYP2C8 inhibition | - | 0.9829 | 98.29% |
| CYP inhibitory promiscuity | - | 0.9931 | 99.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.7227 | 72.27% |
| Eye corrosion | - | 0.8883 | 88.83% |
| Eye irritation | + | 0.8844 | 88.44% |
| Skin irritation | - | 0.6899 | 68.99% |
| Skin corrosion | - | 0.8366 | 83.66% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6582 | 65.82% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.9250 | 92.50% |
| skin sensitisation | - | 0.8063 | 80.63% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7941 | 79.41% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6117 | 61.17% |
| Acute Oral Toxicity (c) | III | 0.6893 | 68.93% |
| Estrogen receptor binding | - | 0.8289 | 82.89% |
| Androgen receptor binding | - | 0.7103 | 71.03% |
| Thyroid receptor binding | - | 0.8123 | 81.23% |
| Glucocorticoid receptor binding | - | 0.6614 | 66.14% |
| Aromatase binding | - | 0.7667 | 76.67% |
| PPAR gamma | - | 0.7575 | 75.75% |
| Honey bee toxicity | - | 0.9902 | 99.02% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.9200 | 92.00% |
| Fish aquatic toxicity | - | 0.7584 | 75.84% |
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 | 95.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.39% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.95% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.77% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.03% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101287062 |
| LOTUS | LTS0016106 |
| wikiData | Q105235965 |