Zygolone A

Details

• Internal ID: 2cd04d7a-af41-4600-bf57-6ec9718d624f
• Taxonomy: Benzenoids > Naphthalenes > Phenylnaphthalenes
• IUPAC Name: (8R)-8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-8,9-dihydro-7H-benzo[g]chromen-6-one
• SMILES (Canonical): CC1(C=CC2=C(O1)C=C3CC(CC(=O)C3=C2O)C4=CC(=C(C=C4)O)O)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=C3C[C@H](CC(=O)C3=C2O)C4=CC(=C(C=C4)O)O)C
• InChI: InChI=1S/C21H20O5/c1-21(2)6-5-14-18(26-21)10-13-7-12(9-17(24)19(13)20(14)25)11-3-4-15(22)16(23)8-11/h3-6,8,10,12,22-23,25H,7,9H2,1-2H3/t12-/m1/s1
• InChI Key: OKBYFUVHBYUMAP-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₅
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.13107373 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 3.80

Synonyms

• CHEMBL2333580
• (8R)-8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-8,9-dihydro-7H-benzo[g]chromen-6-one

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	99.75%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.31%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.41%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.22%	96.09%
CHEMBL236	P41143	Delta opioid receptor	93.06%	99.35%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.33%	89.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	91.14%	85.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.94%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.35%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.90%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.58%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.27%	95.56%
CHEMBL4208	P20618	Proteasome component C5	87.25%	90.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.65%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.51%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.15%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.71%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.16%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.66%	86.33%
CHEMBL233	P35372	Mu opioid receptor	81.22%	97.93%

Plants that contains it

• Zygogynum pancheri

Cross-Links

• PubChem: 24882527
• LOTUS: LTS0031489
• wikiData: Q105193462