(2S,4R)-4-methyl-1-[(2R)-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]-5-oxopyrrolidine-2-carboxylic acid

Details

Top
Internal ID 3eb60b2c-8eb9-4893-b008-c829117545bd
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-methyl-1-[(2R)-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]-5-oxopyrrolidine-2-carboxylic acid
SMILES (Canonical) CC1CC(N(C1=O)C2C=C(C(=O)N2)C)C(=O)O
SMILES (Isomeric) C[C@@H]1C[C@H](N(C1=O)[C@@H]2C=C(C(=O)N2)C)C(=O)O
InChI InChI=1S/C11H14N2O4/c1-5-4-8(12-9(5)14)13-7(11(16)17)3-6(2)10(13)15/h4,6-8H,3H2,1-2H3,(H,12,14)(H,16,17)/t6-,7+,8-/m1/s1
InChI Key GAAVDHYKXPVEDI-GJMOJQLCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C11H14N2O4
Molecular Weight 238.24 g/mol
Exact Mass 238.09535693 g/mol
Topological Polar Surface Area (TPSA) 86.70 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.29
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,4R)-4-methyl-1-[(2R)-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]-5-oxopyrrolidine-2-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8984 89.84%
Caco-2 + 0.7747 77.47%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5958 59.58%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.9302 93.02%
OATP1B3 inhibitior + 0.9331 93.31%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9794 97.94%
BSEP inhibitior - 0.8946 89.46%
P-glycoprotein inhibitior - 0.9788 97.88%
P-glycoprotein substrate - 0.7156 71.56%
CYP3A4 substrate - 0.5346 53.46%
CYP2C9 substrate - 0.5624 56.24%
CYP2D6 substrate - 0.9133 91.33%
CYP3A4 inhibition - 0.9908 99.08%
CYP2C9 inhibition - 0.8328 83.28%
CYP2C19 inhibition - 0.8093 80.93%
CYP2D6 inhibition - 0.9122 91.22%
CYP1A2 inhibition - 0.9051 90.51%
CYP2C8 inhibition - 0.9696 96.96%
CYP inhibitory promiscuity - 0.9815 98.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8307 83.07%
Carcinogenicity (trinary) Non-required 0.6006 60.06%
Eye corrosion - 0.9792 97.92%
Eye irritation - 0.8868 88.68%
Skin irritation - 0.7470 74.70%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7924 79.24%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.7033 70.33%
skin sensitisation - 0.8597 85.97%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8027 80.27%
Acute Oral Toxicity (c) III 0.5736 57.36%
Estrogen receptor binding - 0.7821 78.21%
Androgen receptor binding + 0.5431 54.31%
Thyroid receptor binding - 0.5304 53.04%
Glucocorticoid receptor binding - 0.6508 65.08%
Aromatase binding - 0.6601 66.01%
PPAR gamma - 0.6958 69.58%
Honey bee toxicity - 0.9542 95.42%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8385 83.85%

Targets

Top

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
CHEMBL2581 P07339 Cathepsin D 93.15% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.73% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.70% 96.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.00% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.49% 99.23%
CHEMBL4208 P20618 Proteasome component C5 81.53% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.66% 85.14%

Plants that contains it

Top
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.
Lilium hansonii

Cross-Links

Top
PubChem 162910854
LOTUS LTS0191059
wikiData Q105005291