(1'R,2'S)-Candenatenin D

Details

• Internal ID: b6ce6bbb-b06a-4d30-b1ad-243ac9dd1228
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (3S,4R)-4-hydroxy-3-methoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexan-1-one
• SMILES (Canonical): COC1CC(=O)CCC1(CC=CC2=CC=CC=C2)O
• SMILES (Isomeric): CO[C@H]1CC(=O)CC[C@]1(C/C=C/C2=CC=CC=C2)O
• InChI: InChI=1S/C16H20O3/c1-19-15-12-14(17)9-11-16(15,18)10-5-8-13-6-3-2-4-7-13/h2-8,15,18H,9-12H2,1H3/b8-5+/t15-,16-/m0/s1
• InChI Key: KFMVODFIRJNHQI-TWZSPHTKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₃
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.80

Synonyms

• SCHEMBL31237716

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	97.46%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.38%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.74%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.80%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.06%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.54%	96.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.16%	91.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.54%	93.99%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.07%	94.08%
CHEMBL5028	O14672	ADAM10	83.18%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.99%	94.62%

Plants that contains it

• Dalbergia candenatensis

Cross-Links

• PubChem: 44254878
• NPASS: NPC158623
• ChEMBL: CHEMBL1080237
• LOTUS: LTS0131843
• wikiData: Q105140474