Neoselaginellic acid

Details

• Internal ID: a76e61f2-21a6-4620-8787-49d98092b0bd
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > Phenylpyrrolidines
• IUPAC Name: (E)-4-[(3S)-3-[2-(dimethylamino)phenyl]-1-methyl-2-oxopyrrolidin-3-yl]-2-methylbut-2-enoic acid
• SMILES (Canonical): CC(=CCC1(CCN(C1=O)C)C2=CC=CC=C2N(C)C)C(=O)O
• SMILES (Isomeric): C/C(=C\C[C@]1(CCN(C1=O)C)C2=CC=CC=C2N(C)C)/C(=O)O
• InChI: InChI=1S/C18H24N2O3/c1-13(16(21)22)9-10-18(11-12-20(4)17(18)23)14-7-5-6-8-15(14)19(2)3/h5-9H,10-12H2,1-4H3,(H,21,22)/b13-9+/t18-/m0/s1
• InChI Key: HVGGIBSRIUYNNK-FUNAXGEOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄N₂O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.17869263 g/mol
• Topological Polar Surface Area (TPSA): 60.80 Ų
• XlogP: 2.10

Synonyms

• CHEMBL564690

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.38%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.56%	91.11%
CHEMBL4208	P20618	Proteasome component C5	92.89%	90.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.94%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.99%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.44%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.60%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.52%	96.00%
CHEMBL5028	O14672	ADAM10	81.27%	97.50%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.01%	93.40%

Plants that contains it

• Selaginella moellendorffii

Cross-Links

• PubChem: 44179585
• LOTUS: LTS0266262
• wikiData: Q105034237