Epi-catalponol

Details

• Internal ID: 4dead381-59f6-4459-897e-f05c1703d6a0
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (2S,4S)-4-hydroxy-2-(3-methylbut-2-enyl)-3,4-dihydro-2H-naphthalen-1-one
• SMILES (Canonical): CC(=CCC1CC(C2=CC=CC=C2C1=O)O)C
• SMILES (Isomeric): CC(=CC[C@H]1C[C@@H](C2=CC=CC=C2C1=O)O)C
• InChI: InChI=1S/C15H18O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,11,14,16H,8-9H2,1-2H3/t11-,14-/m0/s1
• InChI Key: BTQXIESSQVRLCV-FZMZJTMJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.90

Synonyms

• 70368-23-9
• EpiCatalponol
• 2-Epicatalponol
• CHEMBL496446
• DTXSID30990561
• 1(2H)-Naphthalenone, 3,4-dihydro-4-hydroxy-2-(3-methyl-2-butenyl)-, (2S,4S)-
• 4-Hydroxy-2-(3-methylbut-2-en-1-yl)-3,4-dihydronaphthalen-1(2H)-one

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	97.09%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.92%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.59%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.69%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.89%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.71%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.86%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	84.83%	90.17%

Plants that contains it

• Ekmanianthe longiflora

Cross-Links

• PubChem: 155494
• LOTUS: LTS0204164
• wikiData: Q82980080