10-Hydroxyaloin

Details

• Internal ID: cb2ff1d9-214b-4f54-83d8-8b11266ff823
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: 1,8,10-trihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one
• InChI: InChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)21(10,30)20-19(29)18(28)16(26)13(7-23)31-20/h1-5,13,16,18-20,22-26,28-30H,6-7H2
• InChI Key: WRQPROLXESIJKE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₁₀
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.12129689 g/mol
• Topological Polar Surface Area (TPSA): 188.00 Ų
• XlogP: -1.20

Synonyms

• AKOS040738743
• NCGC00385447-01!1,8,10-trihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-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	98.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.68%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.70%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	91.33%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	88.56%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.67%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.43%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.98%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.71%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.19%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.69%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.37%	86.33%

Plants that contains it

• Aloe littoralis
• Aloe vera

Cross-Links

• PubChem: 14889735
• LOTUS: LTS0168468
• wikiData: Q105311520