Zonarol

Details

• Internal ID: e4cdfc40-10a4-477b-b639-21c01db697e7
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]benzene-1,4-diol
• SMILES (Canonical): CC1(CCCC2(C1CCC(=C)C2CC3=C(C=CC(=C3)O)O)C)C
• SMILES (Isomeric): C[C@@]12CCCC([C@H]1CCC(=C)[C@H]2CC3=C(C=CC(=C3)O)O)(C)C
• InChI: InChI=1S/C21H30O2/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/h7-8,12,17,19,22-23H,1,5-6,9-11,13H2,2-4H3/t17-,19-,21+/m1/s1
• InChI Key: CPXDKDFWEZFRKT-QFUCXCTJSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₂
• Molecular Weight: 314.50 g/mol
• Exact Mass: 314.224580195 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 6.10

Synonyms

• NSC331122
• (+)-zonarol
• CHEMBL461471
• SCHEMBL2944215
• NSC-331122
• 2-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]benzene-1,4-diol
• NCI60_002902

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.49%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.33%	91.49%
CHEMBL2581	P07339	Cathepsin D	89.92%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.80%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.33%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.96%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.29%	95.56%
CHEMBL1977	P11473	Vitamin D receptor	85.08%	99.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.47%	95.89%
CHEMBL242	Q92731	Estrogen receptor beta	83.68%	98.35%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.68%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.25%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.00%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.96%	97.25%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.39%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.51%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.28%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.99%	90.71%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.96%	91.79%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.69%	93.40%

Plants that contains it

• Phytolacca acinosa
• Pteris denticulata

Cross-Links

• PubChem: 332671
• LOTUS: LTS0177316
• wikiData: Q104967826