2-Methoxy-9H-xanthen-9-one

Details

• Internal ID: 9411c05f-c57e-4de3-82cc-3f19e8e73db0
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 2-methoxyxanthen-9-one
• SMILES (Canonical): COC1=CC2=C(C=C1)OC3=CC=CC=C3C2=O
• SMILES (Isomeric): COC1=CC2=C(C=C1)OC3=CC=CC=C3C2=O
• InChI: InChI=1S/C14H10O3/c1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13/h2-8H,1H3
• InChI Key: DVZCOQQFPCMIPO-UHFFFAOYSA-N
• Popularity: 39 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₃
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.062994177 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.60

Synonyms

• 2-Methoxyxanthen-9-one
• 2-Methoxy-9H-xanthen-9-one
• 1214-20-6
• 9H-Xanthen-9-one,2-methoxy-
• 9H-Xanthen-9-one, 2-methoxy-
• 2-Methoxy-xanthen-9-one
• MLS001143195
• CHEMBL186609
• KUC102603N
• SMR000459198
• Xanthen-9-one, 2-methoxy-
• KBio3_002261
• 7-methoxyxanthone
• Spectrum_000120
• Spectrum2_000425
• Spectrum3_001321
• Spectrum4_001601
• Spectrum5_000321
• BSPBio_003041
• KBioGR_001941
• KBioSS_000560
• MLS000859019
• SCHEMBL394209
• SPBio_000410
• KBio2_000560
• KBio2_003128
• KBio2_005696
• 2-Methoxy-9H-xanthen-9-one #
• DTXSID10153258
• CHEBI:169168
• HMS2203P05
• HMS3356B16
• 2-methoxyxanthen-9-one, AldrichCPR
• BDBM50155417
• CCG-40234
• MFCD01312686
• 3-(8-chloroquinoline-4-yl)acrylicacid
• NCGC00178333-01
• BRD-K02855712-001-02-5
• BRD-K02855712-001-06-6
• InChI=1/C14H10O3/c1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13/h2-8H,1H

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	98.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.16%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.22%	94.00%
CHEMBL2581	P07339	Cathepsin D	90.58%	98.95%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	90.48%	92.67%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.55%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.74%	99.23%
CHEMBL2535	P11166	Glucose transporter	87.62%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	86.13%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.05%	93.65%
CHEMBL1907	P15144	Aminopeptidase N	84.68%	93.31%
CHEMBL2039	P27338	Monoamine oxidase B	83.65%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.33%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.27%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.79%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.61%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.14%	89.00%

Plants that contains it

• Agasthiyamalaia pauciflora
• Calophyllum membranaceum
• Hypericum ascyron
• Mammea americana
• Mesua ferrea

Cross-Links

• PubChem: 71034
• LOTUS: LTS0261226
• wikiData: Q83020115