(+)-Isozonarone

Details

• Internal ID: 63329bc3-7b0d-4eb2-bb2d-321f0106961c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
• IUPAC Name: 2-[[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC1=CCC2C(CCCC2(C1CC3=CC(=O)C=CC3=O)C)(C)C
• SMILES (Isomeric): CC1=CC[C@H]2[C@]([C@@H]1CC3=CC(=O)C=CC3=O)(CCCC2(C)C)C
• InChI: InChI=1S/C21H28O2/c1-14-6-9-19-20(2,3)10-5-11-21(19,4)17(14)13-15-12-16(22)7-8-18(15)23/h6-8,12,17,19H,5,9-11,13H2,1-4H3/t17-,19-,21+/m1/s1
• InChI Key: YXWACNOEJIDFIN-QFUCXCTJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₂
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.208930132 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 4.70

Synonyms

• CHEMBL459574

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.73%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.57%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.56%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.07%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.98%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.98%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.97%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.62%	86.33%
CHEMBL332	P03956	Matrix metalloproteinase-1	81.53%	94.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.43%	93.99%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.29%	96.67%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.01%	91.07%

Plants that contains it

• Pteris denticulata

Cross-Links

• PubChem: 11220690
• LOTUS: LTS0038141
• wikiData: Q105368238