Gancaonin N

Details

• Internal ID: 8767239c-ad61-48c8-917c-27776d2827d6
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones
• IUPAC Name: 5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
• SMILES (Canonical): CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)OC)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)OC)O)O)C
• InChI: InChI=1S/C21H20O6/c1-11(2)4-6-14-17(23)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(26-3)8-16(13)22/h4-5,7-10,22-24H,6H2,1-3H3
• InChI Key: STFVTZQCNYBLNE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₆
• Molecular Weight: 368.40 g/mol
• Exact Mass: 368.12598835 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 4.60

Synonyms

• 129145-52-4
• 5,7,2'-Trihydroxy-4'-methoxy-6-prenylisoflavone
• 5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
• SCHEMBL1170765
• CHEBI:175732
• DTXSID301121050
• LMPK12050297
• AKOS040761761
• 2',5,7-Trihydroxy-4'-methoxy-6-prenylisoflavone
• 5,7-Dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-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	99.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.63%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.24%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.89%	95.56%
CHEMBL4208	P20618	Proteasome component C5	92.60%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.69%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.27%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.27%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	88.01%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	87.14%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.14%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.31%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.24%	96.00%

Plants that contains it

• Glycyrrhiza
• Glycyrrhiza glabra
• Glycyrrhiza inflata
• Glycyrrhiza uralensis
• Glycyrrhiza uralensis
• Mitracarpus hirtus

Cross-Links

• PubChem: 14604080
• NPASS: NPC136268
• LOTUS: LTS0211874
• wikiData: Q104389534