9-Epiblumenol B

Details

• Internal ID: db9a6963-8b55-4cb6-944f-ef22e49bf90a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)CC(C1(CCC(C)O)O)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC(C1(CCC(C)O)O)(C)C
• InChI: InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3
• InChI Key: CWOFGGNDZOPNFG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₃
• Molecular Weight: 226.31 g/mol
• Exact Mass: 226.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.80

Synonyms

• 22841-42-5
• 9-Epiblumel B
• 7,8-Dihydrovomifoliol
• 4-(1-Hydroxy-4-oxo-2,6,6-trimethyl-2-cyclohexen-1-yl)-2-butanol
• 4-hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
• 36151-01-6
• 4-Hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethyl-2-cyclohexen-1-one; 4-(1-Hydroxy-4-keto-2,6,6-trimethyl-2-cyclohexen-1-yl)-butan-2-ol
• CHEBI:181049
• AKOS040761292
• NCGC00385600-01
• NCGC00385600-01_C13H22O3_2-Cyclohexen-1-one, 4-hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethyl-

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	97.22%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.97%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.72%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.22%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.05%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.63%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.98%	86.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.64%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.61%	90.71%
CHEMBL4208	P20618	Proteasome component C5	81.64%	90.00%

Plants that contains it

• Asparagus officinalis
• Camellia sinensis
• Cannabis sativa
• Casearia sylvestris
• Croton lechleri
• Macaranga tanarius
• Macrococculus pomiferus
• Tectona grandis
• Vitis vinifera

Cross-Links

• PubChem: 14135401
• LOTUS: LTS0083422
• wikiData: Q104971433