(1'R)-candenatenin B

Details

• Internal ID: d0196519-69f5-4fd2-856d-e6d6a6d25168
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (4R)-4-hydroxy-4-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-one
• InChI: InChI=1S/C15H16O2/c16-14-8-11-15(17,12-9-14)10-4-7-13-5-2-1-3-6-13/h1-8,11,17H,9-10,12H2/b7-4+/t15-/m1/s1
• InChI Key: MNSSTBQBMIUDKC-NFBGWVBBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₂
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.20

Synonyms

• (4R)-4-hydroxy-4-((E)-3-phenylprop-2-enyl)cyclohex-2-en-1-one
• (4R)-4-hydroxy-4-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-one
• RefChem:68005
• CHEMBL1078028
• SCHEMBL31237771

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.11%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.85%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.96%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.02%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	87.61%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.73%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.72%	96.00%
CHEMBL2581	P07339	Cathepsin D	86.21%	98.95%
CHEMBL4208	P20618	Proteasome component C5	84.69%	90.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.13%	91.71%

Plants that contains it

• Dalbergia candenatensis

Cross-Links

• PubChem: 44254876
• NPASS: NPC194326
• ChEMBL: CHEMBL1078028
• LOTUS: LTS0240976
• wikiData: Q105168563