1,3,5,6-Tetrahydroxy-8-prenyl xanthone

Details

• Internal ID: 81896426-4d07-4e71-ada9-8eeb86fd710e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 8-prenylated xanthones
• IUPAC Name: 3,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one
• SMILES (Canonical): CC(=CCC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C
• SMILES (Isomeric): CC(=CCC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C
• InChI: InChI=1S/C18H16O6/c1-8(2)3-4-9-5-12(21)16(22)18-14(9)17(23)15-11(20)6-10(19)7-13(15)24-18/h3,5-7,19-22H,4H2,1-2H3
• InChI Key: OFHYTVADIBHTFQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₆
• Molecular Weight: 328.30 g/mol
• Exact Mass: 328.09468823 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 4.00

Synonyms

• DTXSID701174732
• NSC801683
• NSC-801683
• 1,3,5,6-tetrahydroxy-8-prenyl xanthone
• 3,4,6,8-Tetrahydroxy-1-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one
• 1107620-69-8

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	99.56%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.05%	94.73%
CHEMBL1929	P47989	Xanthine dehydrogenase	95.62%	96.12%
CHEMBL2581	P07339	Cathepsin D	92.49%	98.95%
CHEMBL3038469	P24941	CDK2/Cyclin A	90.23%	91.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.51%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.13%	94.45%
CHEMBL3194	P02766	Transthyretin	88.95%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.36%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.95%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.38%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.34%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.50%	95.64%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.41%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.68%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.70%	94.42%
CHEMBL1951	P21397	Monoamine oxidase A	80.24%	91.49%

Plants that contains it

• Garcinia xanthochymus

Cross-Links

• PubChem: 129738050
• LOTUS: LTS0165890
• wikiData: Q105191073