Smeathxanthone A

Details

• Internal ID: af22706c-7148-49cb-9f31-45450a9c5278
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 2-prenylated xanthones
• IUPAC Name: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,8-tetrahydroxyxanthen-9-one
• SMILES (Canonical): CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)O)O)O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)O)O)O)/C)C
• InChI: InChI=1S/C23H24O6/c1-12(2)5-4-6-13(3)7-8-14-17(26)11-18-20(21(14)27)22(28)19-15(24)9-10-16(25)23(19)29-18/h5,7,9-11,24-27H,4,6,8H2,1-3H3/b13-7+
• InChI Key: TWEXJIOSYZXWGT-NTUHNPAUSA-N
• Popularity: 10 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: 5.90

Synonyms

• CHEMBL480158
• D0K6FM
• SCHEMBL24075576
• BDBM50325675
• 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,8-tetrahydroxy-xanthen-9-one
• 2-(3,7-Dimethylocta-2,6-dienyl)-1,3,5,8-tetrahydroxyxanthone
• 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,8-tetrahydroxyxanthen-9-one
• 2-[3,7-Dimethylocta-2,6-dien-1-yl]-1,3,5,8-tetrahydroxy-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	99.41%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.79%	94.73%
CHEMBL2581	P07339	Cathepsin D	95.64%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.88%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.45%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.93%	89.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.41%	92.08%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.70%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.38%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.30%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.40%	86.33%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	85.84%	98.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.75%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.45%	99.17%
CHEMBL3194	P02766	Transthyretin	82.38%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.12%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.95%	99.15%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.84%	85.30%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.59%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.01%	96.95%

Plants that contains it

• Aster bellidiastrum
• Caragana halodendron
• Davallia divaricata
• Dolomiaea souliei
• Eucalyptus camaldulensis
• Garcinia mangostana
• Ligularia vellerea
• Lonicera hypoleuca
• Nicotiana sylvestris
• Serpocaulon triseriale

Cross-Links

• PubChem: 11509473
• NPASS: NPC68093
• ChEMBL: CHEMBL480158
• LOTUS: LTS0158279
• wikiData: Q104399737