cudratricusxanthone A

Details

• Internal ID: 9ac2c388-badf-465f-9e58-69d682acff24
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 8-prenylated xanthones
• IUPAC Name: 2,3,6,8-tetrahydroxy-5-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)xanthen-9-one
• SMILES (Canonical): CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C(=C(C=C3O)O)C(C)(C)C=C)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C(=C(C=C3O)O)C(C)(C)C=C)O)O)C
• InChI: InChI=1S/C23H24O6/c1-6-23(4,5)19-14(25)9-13(24)18-21(28)17-12(8-7-11(2)3)20(27)15(26)10-16(17)29-22(18)19/h6-7,9-10,24-27H,1,8H2,2-5H3
• InChI Key: FUEJTEBWTNXAPG-UHFFFAOYSA-N
• Popularity: 22 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₆
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.15728848 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 6.00

Synonyms

• CHEBI:65686
• 2,3,6,8-tetrahydroxy-5-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)xanthen-9-one
• 2,3,6,8-tetrahydroxy-5-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
• CTXA cpd
• RefChem:919263
• 740810-42-8
• CTXA
• CHEMBL200640
• orb1680837
• SCHEMBL29367965
• SCHEMBL30139340
• DTXSID101117920
• HY-N3646
• QEB81042
• BDBM50175016
• AKOS032948130
• DA-72426
• CS-0023991
• Q27134170
• 1,3,6,7-tetrahydroxy-4-(1,1-dimethyl-2-propenyl)-8-prenylxanthone
• 2,3,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)-5-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one
• 2,3,6,8-Tetrahydroxy-1-(3-methylbut-2-en-1-yl)-5-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one
• 5-(1,1-Dimethyl-2-propen-1-yl)-2,3,6,8-tetrahydroxy-1-(3-methyl-2-buten-1-yl)-9H-xanthen-9-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	99.22%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.84%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	96.14%	94.73%
CHEMBL2581	P07339	Cathepsin D	95.49%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.98%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.87%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.87%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.79%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.43%	91.49%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.98%	91.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.62%	94.45%
CHEMBL3194	P02766	Transthyretin	80.80%	90.71%

Plants that contains it

• Maclura tricuspidata

Cross-Links

• PubChem: 11153672
• NPASS: NPC235018
• ChEMBL: CHEMBL200640
• LOTUS: LTS0157888
• wikiData: Q27134170