mansonone S

Details

• Internal ID: 15b55a39-9ff9-4e3b-b1c1-09163cb34c55
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-hydroxy-4,7-dimethyl-1-propan-2-yl-3,4-dihydronaphthalene-2,6-dione
• SMILES (Canonical): CC1CC(=O)C(=C2C1=C(C(=O)C(=C2)C)O)C(C)C
• SMILES (Isomeric): CC1CC(=O)C(=C2C1=C(C(=O)C(=C2)C)O)C(C)C
• InChI: InChI=1S/C15H18O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5,7-8,18H,6H2,1-4H3
• InChI Key: LAGZRKDQPWWRRT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.80

Synonyms

• CHEMBL459446

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	95.41%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.49%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.72%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.22%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.51%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	88.31%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.98%	93.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.44%	93.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.15%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.07%	99.15%

Plants that contains it

• Thespesia populnea

Cross-Links

• PubChem: 21589522
• LOTUS: LTS0146408
• wikiData: Q104399853