Globulixanthone A

Details

• Internal ID: e4317d21-e904-4716-86aa-ed74e055d998
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 1,6-dihydroxy-5-methoxy-7-[(1E)-3-methylbuta-1,3-dienyl]xanthen-9-one
• SMILES (Canonical): CC(=C)C=CC1=CC2=C(C(=C1O)OC)OC3=CC=CC(=C3C2=O)O
• SMILES (Isomeric): CC(=C)/C=C/C1=CC2=C(C(=C1O)OC)OC3=CC=CC(=C3C2=O)O
• InChI: InChI=1S/C19H16O5/c1-10(2)7-8-11-9-12-17(22)15-13(20)5-4-6-14(15)24-18(12)19(23-3)16(11)21/h4-9,20-21H,1H2,2-3H3/b8-7+
• InChI Key: HWBGGUSOSGUXJQ-BQYQJAHWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₅
• Molecular Weight: 324.30 g/mol
• Exact Mass: 324.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 4.80

Synonyms

• CHEMBL464342
• 1,6-dihydroxy-5-methoxy-7-[(1E)-3-methylbuta-1,3-dienyl]xanthen-9-one
• 1,6-Dihydroxy-5-methoxy-7-(3-methyl-buta-1,3-dienyl)-xanthen-9-one
• 1,6-dihydroxy-5-methoxy-7-[(1E)-3-methylbuta-1,3-dien-1-yl]-9H-xanthen-9-one
• 9H-xanthen-9-one, 1,6-dihydroxy-5-methoxy-7-[(1E)-3-methyl-1,3-butadienyl]-
• InChI=1/C19H16O5/c1-10(2)7-8-11-9-12-17(22)15-13(20)5-4-6-14(15)24-18(12)19(23-3)16(11)21/h4-9,20-21H,1H2,2-3H3/b8-7

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	99.65%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.35%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.27%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.47%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.09%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.76%	93.99%
CHEMBL2581	P07339	Cathepsin D	94.72%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.64%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	92.87%	98.11%
CHEMBL1937	Q92769	Histone deacetylase 2	90.00%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.95%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.62%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.01%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.45%	96.00%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	85.62%	88.00%
CHEMBL2535	P11166	Glucose transporter	85.49%	98.75%
CHEMBL3194	P02766	Transthyretin	83.23%	90.71%
CHEMBL3959	P16083	Quinone reductase 2	83.14%	89.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.60%	99.17%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.54%	100.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.39%	80.78%

Plants that contains it

• Symphonia globulifera

Cross-Links

• PubChem: 5323527
• LOTUS: LTS0233801
• wikiData: Q105034581