(4aS)-1-(hydroxymethyl)-3-methoxy-4a-methyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one

Details

• Internal ID: e72721f4-421b-4287-90f0-d8b922cfb675
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
• IUPAC Name: (4aS)-1-(hydroxymethyl)-3-methoxy-4a-methyl-7-propan-2-yl-5,6-dihydronaphthalen-2-one
• SMILES (Canonical): CC(C)C1=CC2=C(C(=O)C(=CC2(CC1)C)OC)CO
• SMILES (Isomeric): CC(C)C1=CC2=C(C(=O)C(=C[C@@]2(CC1)C)OC)CO
• InChI: InChI=1S/C16H22O3/c1-10(2)11-5-6-16(3)8-14(19-4)15(18)12(9-17)13(16)7-11/h7-8,10,17H,5-6,9H2,1-4H3/t16-/m0/s1
• InChI Key: XMVMGMZZPSSINY-INIZCTEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.90

Synonyms

There are no found synonyms.

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	96.39%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.09%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.26%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.04%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.21%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	90.12%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.14%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.68%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.51%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.50%	95.89%

Plants that contains it

• Parthenium argentatum

Cross-Links

• PubChem: 10682918
• LOTUS: LTS0197180
• wikiData: Q105331445