Asperidine C

Details

• Internal ID: 99f2cfae-0f9f-4123-b154-9558c6221078
• Taxonomy: Organoheterocyclic compounds > Azolidines > Isoxazolidines > Phenylisoxazolidines
• IUPAC Name: (2R,4S,5R,6S)-2-nonyl-6-phenyl-7-oxa-1-azabicyclo[3.2.1]octan-4-ol
• SMILES (Canonical): CCCCCCCCCC1CC(C2CN1OC2C3=CC=CC=C3)O
• SMILES (Isomeric): CCCCCCCCC[C@@H]1C[C@@H]([C@H]2CN1O[C@@H]2C3=CC=CC=C3)O
• InChI: InChI=1S/C21H33NO2/c1-2-3-4-5-6-7-11-14-18-15-20(23)19-16-22(18)24-21(19)17-12-9-8-10-13-17/h8-10,12-13,18-21,23H,2-7,11,14-16H2,1H3/t18-,19-,20+,21-/m1/s1
• InChI Key: ZEKACHFYLSYPOC-MXEMCNAFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₃NO₂
• Molecular Weight: 331.50 g/mol
• Exact Mass: 331.251129295 g/mol
• Topological Polar Surface Area (TPSA): 32.70 Ų
• XlogP: 5.90

Synonyms

• Asperidine C
• BDBM50463448

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.12%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.49%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	94.08%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.27%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.25%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.93%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.26%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	85.28%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.17%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.92%	93.99%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.56%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.52%	99.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.69%	94.08%
CHEMBL230	P35354	Cyclooxygenase-2	80.52%	89.63%
CHEMBL3891	P07384	Calpain 1	80.37%	93.04%

Plants that contains it

• Citrus japonica
• Psiadia punctulata

Cross-Links

• PubChem: 145985497
• LOTUS: LTS0084789
• wikiData: Q105112738