Acromelic acid C
| Internal ID | 80156ac9-c848-4de2-882b-950a1da17dff |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Kainoids |
| IUPAC Name | (2S,3S,4S)-3-(carboxymethyl)-4-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14N2O5/c15-9-2-1-6(4-13-9)8-5-14-11(12(18)19)7(8)3-10(16)17/h1-2,4,7-8,11,14H,3,5H2,(H,13,15)(H,16,17)(H,18,19)/t7-,8+,11-/m0/s1 |
| InChI Key | IZOVOLIVYUHJAA-RNSXUZJQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H14N2O5 |
| Molecular Weight | 266.25 g/mol |
| Exact Mass | 266.09027155 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -0.39 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 133740-47-3 |
| (+)-Acromelic acid C |
| (2S,3S,4S)-3-(carboxymethyl)-4-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxylic Acid |
| DTXSID20158350 |
| 3-Pyrrolidineacetic acid, 2-carboxy-4-(1,6-dihydro-6-oxo-3-pyridinyl)-, (2S,3S,4S)- |
| RefChem:109421 |
| DTXCID3080841 |
| (2S)-2alpha-Carboxy-4beta-[(2-oxo-1,2-dihydropyridin)-5-yl]pyrrolidine-3beta-acetic acid |
| CHEMBL4761641 |
| CHEBI:212144 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7332 | 73.32% |
| Caco-2 | - | 0.6710 | 67.10% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8559 | 85.59% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9132 | 91.32% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9710 | 97.10% |
| P-glycoprotein inhibitior | - | 0.9758 | 97.58% |
| P-glycoprotein substrate | - | 0.8387 | 83.87% |
| CYP3A4 substrate | - | 0.5550 | 55.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7969 | 79.69% |
| CYP3A4 inhibition | - | 0.9829 | 98.29% |
| CYP2C9 inhibition | - | 0.9160 | 91.60% |
| CYP2C19 inhibition | - | 0.9388 | 93.88% |
| CYP2D6 inhibition | - | 0.9469 | 94.69% |
| CYP1A2 inhibition | - | 0.8705 | 87.05% |
| CYP2C8 inhibition | - | 0.8036 | 80.36% |
| CYP inhibitory promiscuity | - | 0.9787 | 97.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7006 | 70.06% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9415 | 94.15% |
| Skin irritation | - | 0.7936 | 79.36% |
| Skin corrosion | - | 0.9507 | 95.07% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5997 | 59.97% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8816 | 88.16% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8957 | 89.57% |
| Acute Oral Toxicity (c) | III | 0.6103 | 61.03% |
| Estrogen receptor binding | - | 0.8685 | 86.85% |
| Androgen receptor binding | - | 0.6909 | 69.09% |
| Thyroid receptor binding | - | 0.7860 | 78.60% |
| Glucocorticoid receptor binding | + | 0.6323 | 63.23% |
| Aromatase binding | - | 0.6901 | 69.01% |
| PPAR gamma | - | 0.7038 | 70.38% |
| Honey bee toxicity | - | 0.9535 | 95.35% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.59% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.62% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.55% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.28% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.27% | 98.59% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.87% | 94.00% |
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 | 179248 |
| LOTUS | LTS0029512 |
| wikiData | Q77521835 |