Phomoxanthone E

Details

• Internal ID: 32f35dcd-def0-45db-829d-9ce93f871eee
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: [(3S,4S,4aS)-7-[(5S,6S,10aS)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
• SMILES (Canonical): CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(=O)C6=C5O)C)OC(=O)C)CO)O)OC2(C1O)COC(=O)C)O
• SMILES (Isomeric): C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@H]([C@H](CC(=O)C6=C5O)C)OC(=O)C)CO)O)O[C@]2([C@H]1O)COC(=O)C)O
• InChI: InChI=1S/C34H34O14/c1-13-9-19(38)26-30(43)24-22(48-34(26,31(13)44)12-45-15(3)36)8-6-18(28(24)41)17-5-7-21-23(27(17)40)29(42)25-20(39)10-14(2)32(46-16(4)37)33(25,11-35)47-21/h5-8,13-14,31-32,35,40-44H,9-12H2,1-4H3/t13-,14-,31-,32-,33+,34+/m0/s1
• InChI Key: CTKPNHQDMNIYHE-XSZNFCBXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₄O₁₄
• Molecular Weight: 666.60 g/mol
• Exact Mass: 666.19485575 g/mol
• Topological Polar Surface Area (TPSA): 227.00 Ų
• XlogP: 1.60

Synonyms

• [(3S,4S,4aS)-7-[(5S,6S,10aS)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
• ((3S,4S,4aS)-7-((5S,6S,10aS)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl)-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl)methyl acetate
• ((5S,5's,6S,6's,10AS,10'as)-5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10ah,10'ah-(2,2'-bixanthene)-10a-yl)methyl acetic acid
• [(5S,5's,6S,6's,10AS,10'as)-5'-(acetyloxy)-1,1',5,9,9'-pentahydroxy-10'a-(hydroxymethyl)-6,6'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10ah,10'ah-[2,2'-bixanthene]-10a-yl]methyl acetic acid
• RefChem:173434
• CHEBI:218604

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	99.42%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.03%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.12%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.29%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.06%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.45%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.03%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.46%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	83.08%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.44%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	81.76%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.91%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.84%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.59%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.51%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591366
• LOTUS: LTS0078426
• wikiData: Q104969855