Funebral

Details

• Internal ID: 88148bcb-5e4b-4d75-ad6a-c2bd3b3bd87a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
• IUPAC Name: 1-[(3S,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-5-(hydroxymethyl)pyrrole-2-carbaldehyde
• SMILES (Canonical): CC1C(OC(=O)C1N2C(=CC=C2C=O)CO)C
• SMILES (Isomeric): C[C@H]1[C@@H](OC(=O)[C@H]1N2C(=CC=C2C=O)CO)C
• InChI: InChI=1S/C12H15NO4/c1-7-8(2)17-12(16)11(7)13-9(5-14)3-4-10(13)6-15/h3-5,7-8,11,15H,6H2,1-2H3/t7-,8-,11-/m0/s1
• InChI Key: SBDVNGVBUIUJOY-LAEOZQHASA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅NO₄
• Molecular Weight: 237.25 g/mol
• Exact Mass: 237.10010796 g/mol
• Topological Polar Surface Area (TPSA): 68.50 Ų
• XlogP: 0.70

Synonyms

• 105708-56-3
• 1-[(3S,4R,5S)-4,5-dimethyl-2-oxooxolan-3-yl]-5-(hydroxymethyl)pyrrole-2-carbaldehyde
• DTXSID80147260
• (3S-(3alpha,4beta,5alpha))-5-(Hydroxymethyl)-1-(tetrahydro-4,5-dimethyl-2-oxo-3-furanyl)-1H-pyrrole-2-carboxaldehyde
• 1H-Pyrrole-2-carboxaldehyde, 5-(hydroxymethyl)-1-(tetrahydro-4,5-dimethyl-2-oxo-3-furanyl)-, (3S-(3alpha,4beta,5alpha))-

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.52%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.70%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	88.21%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.19%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.30%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.14%	89.00%

Plants that contains it

• Quararibea funebris

Cross-Links

• PubChem: 147089
• LOTUS: LTS0082293
• wikiData: Q83012519