(-)-Neoclausenamide

Details

• Internal ID: c4637b42-027c-4394-beba-3535cf5980c4
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > Phenylpyrrolidines
• IUPAC Name: (3S,4R,5S)-3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
• SMILES (Canonical): CN1C(C(C(C1=O)O)C2=CC=CC=C2)C(C3=CC=CC=C3)O
• SMILES (Isomeric): CN1[C@@H]([C@H]([C@@H](C1=O)O)C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)O
• InChI: InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15+,16-,17+/m1/s1
• InChI Key: WGYGSZOQGYRGIP-TWMKSMIVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₉NO₃
• Molecular Weight: 297.30 g/mol
• Exact Mass: 297.13649347 g/mol
• Topological Polar Surface Area (TPSA): 60.80 Ų
• XlogP: 1.50

Synonyms

• CHEMBL482759

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	96.99%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.25%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	94.17%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	89.55%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.97%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	84.18%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.00%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.76%	94.62%

Plants that contains it

• Clausena lansium

Cross-Links

• PubChem: 10214903
• LOTUS: LTS0257217
• wikiData: Q105305115