1,7-Dihydroxy-5,6-dimethoxy-9h-xanthen-9-one

Details

• Internal ID: 0ac89f45-cb68-482d-8950-47cbe0525eb1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 1,7-dihydroxy-5,6-dimethoxyxanthen-9-one
• SMILES (Canonical): COC1=C(C=C2C(=C1OC)OC3=CC=CC(=C3C2=O)O)O
• SMILES (Isomeric): COC1=C(C=C2C(=C1OC)OC3=CC=CC(=C3C2=O)O)O
• InChI: InChI=1S/C15H12O6/c1-19-14-9(17)6-7-12(18)11-8(16)4-3-5-10(11)21-13(7)15(14)20-2/h3-6,16-17H,1-2H3
• InChI Key: NIVJJXNAMAVPQW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₆
• Molecular Weight: 288.25 g/mol
• Exact Mass: 288.06338810 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 2.70

Synonyms

There are no found synonyms.

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	98.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.23%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.60%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.42%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.68%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.61%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.29%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.76%	99.23%
CHEMBL2535	P11166	Glucose transporter	90.68%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.96%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.36%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.00%	99.15%
CHEMBL4040	P28482	MAP kinase ERK2	81.13%	83.82%
CHEMBL1907	P15144	Aminopeptidase N	80.36%	93.31%

Plants that contains it

• Hypericum monogynum

Cross-Links

• PubChem: 90993927
• LOTUS: LTS0069315
• wikiData: Q105180009