Stemphylanthranol A

Details

• Internal ID: 87c540d0-8339-4151-95ba-2629f2e7ba0f
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracene-9,10-dione
• InChI: InChI=1S/C48H40O21/c1-11-7-12-19(26(34(11)52)25-18(69-6)10-15(51)22-29(25)40(58)33-31(38(22)56)42(60)46(64)48(3,66)44(33)62)36(54)20-13(49)8-16(67-4)23(27(20)35(12)53)24-17(68-5)9-14(50)21-28(24)39(57)32-30(37(21)55)41(59)45(63)47(2,65)43(32)61/h7-10,41-46,49-52,59-66H,1-6H3/t41-,42-,43+,44+,45+,46+,47-,48-/m0/s1
• InChI Key: LYUMKSDIGKNADO-AIBPSTIFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₄₀O₂₁
• Molecular Weight: 952.80 g/mol
• Exact Mass: 952.20620828 g/mol
• Topological Polar Surface Area (TPSA): 373.00 Ų
• XlogP: -0.20

Synonyms

• 2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis((5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione
• 2,8-dihydroxy-6-methoxy-3-methyl-1,5-bis[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracene-9,10-dione
• RefChem:185534
• SCHEMBL23522374
• SCHEMBL29362349
• CHEBI:208691

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	97.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.78%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.71%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.15%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.03%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	89.18%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.97%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.94%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.82%	93.03%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.03%	99.15%
CHEMBL4208	P20618	Proteasome component C5	86.22%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.50%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.44%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.80%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.18%	91.07%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.97%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.61%	94.45%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.13%	96.00%

Plants that contains it

• Juncus acutus

Cross-Links

• PubChem: 101905275
• LOTUS: LTS0191227
• wikiData: Q105159586