Pancixanthone A

Details

• Internal ID: 500aec64-7fa0-4f5b-a5e8-5451a6ddb9e2
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 1,3,5-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one
• SMILES (Canonical): CC(C)(C=C)C1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)O
• SMILES (Isomeric): CC(C)(C=C)C1=C(C=C(C2=C1OC3=C(C2=O)C=CC=C3O)O)O
• InChI: InChI=1S/C18H16O5/c1-4-18(2,3)14-12(21)8-11(20)13-15(22)9-6-5-7-10(19)16(9)23-17(13)14/h4-8,19-21H,1H2,2-3H3
• InChI Key: PNPYKPQUXNWIPR-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₅
• Molecular Weight: 312.30 g/mol
• Exact Mass: 312.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 4.40

Synonyms

• 174232-30-5
• 1,3,5-trihydroxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one
• 1,3,5-Trihydroxy-4-(2-methylbut-3-en-2-yl)-9H-xanthen-9-one
• starbld0008471
• HY-N8338
• AKOS040762161
• CS-0143287

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.95%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	97.83%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.31%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.39%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.31%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.88%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.22%	93.99%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.61%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.57%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.31%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.00%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.31%	94.75%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.64%	83.57%
CHEMBL4530	P00488	Coagulation factor XIII	80.22%	96.00%

Plants that contains it

• Calophyllum pauciflorum
• Cratoxylum sumatranum
• Garcinia vieillardii

Cross-Links

• PubChem: 10852567
• LOTUS: LTS0067842
• wikiData: Q105212109