(2S,4R)-4-Methoxy-1-methylpyrrolidine-2-carboxylic acid

Details

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Internal ID d322d5e4-6d1e-48d9-b449-c02ed86dfa98
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives
IUPAC Name (2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate
SMILES (Canonical) C[NH+]1CC(CC1C(=O)[O-])OC
SMILES (Isomeric) C[NH+]1C[C@@H](C[C@H]1C(=O)[O-])OC
InChI InChI=1S/C7H13NO3/c1-8-4-5(11-2)3-6(8)7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m1/s1
InChI Key LCRFCICIBIZKQT-RITPCOANSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C7H13NO3
Molecular Weight 159.18 g/mol
Exact Mass 159.08954328 g/mol
Topological Polar Surface Area (TPSA) 53.80 Ų
XlogP -1.70
Atomic LogP (AlogP) -2.96
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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(2S,4R)-4-methoxy-1-methylpyrrolidin-1-ium-2-carboxylate
131559-49-4

2D Structure

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2D Structure of (2S,4R)-4-Methoxy-1-methylpyrrolidine-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7465 74.65%
Caco-2 + 0.5833 58.33%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Lysosomes 0.8884 88.84%
OATP2B1 inhibitior - 0.8444 84.44%
OATP1B1 inhibitior + 0.9547 95.47%
OATP1B3 inhibitior + 0.9388 93.88%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.9580 95.80%
P-glycoprotein inhibitior - 0.9908 99.08%
P-glycoprotein substrate - 0.9270 92.70%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7947 79.47%
CYP3A4 inhibition - 0.9826 98.26%
CYP2C9 inhibition - 0.9253 92.53%
CYP2C19 inhibition - 0.9175 91.75%
CYP2D6 inhibition - 0.9010 90.10%
CYP1A2 inhibition - 0.8236 82.36%
CYP2C8 inhibition - 0.9425 94.25%
CYP inhibitory promiscuity - 0.9770 97.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6386 63.86%
Eye corrosion - 0.9724 97.24%
Eye irritation + 0.7393 73.93%
Skin irritation - 0.7560 75.60%
Skin corrosion - 0.8758 87.58%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6934 69.34%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8834 88.34%
Respiratory toxicity - 0.8000 80.00%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5374 53.74%
Acute Oral Toxicity (c) III 0.5704 57.04%
Estrogen receptor binding - 0.9347 93.47%
Androgen receptor binding - 0.8153 81.53%
Thyroid receptor binding - 0.8778 87.78%
Glucocorticoid receptor binding - 0.8771 87.71%
Aromatase binding - 0.9371 93.71%
PPAR gamma - 0.8859 88.59%
Honey bee toxicity - 0.7520 75.20%
Biodegradation + 0.8250 82.50%
Crustacea aquatic toxicity - 0.7555 75.55%
Fish aquatic toxicity - 0.7487 74.87%

Targets

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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 96.15% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.05% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.91% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.02% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 84.79% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.19% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.29% 97.09%

Plants that contains it

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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.
Petiveria alliacea

Cross-Links

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PubChem 14704645
LOTUS LTS0170044
wikiData Q105149959