7-Hydroxy-5-methyl-2-(2-oxopropyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Details

• Internal ID: 57310a5e-c7e1-4bac-91ca-0409f246ed0b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• SMILES (Canonical): CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O
• SMILES (Isomeric): CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O
• InChI: InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3
• InChI Key: HKIKAXXIWJHWLY-UHFFFAOYSA-N
• Popularity: 49 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₉
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.12638228 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: -1.30

Synonyms

• 7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• Aloeresin B
• 7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-1-benzopyran-4-one
• NSC631262
• NSC-631262
• MLS000863622
• MEGxp0_000114
• CHEMBL1343351
• SCHEMBL12164722
• ACon0_000364
• ACon1_001533
• CHEBI:111274
• HMS2270P05
• 7-hydroxy-5-methyl-2-(2-oxopropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• NCGC00180407-01
• NCGC00180407-02
• SMR000440708
• FT-0776850
• BRD-A54304162-001-01-0
• Q27190890
• 7-Hydroxy-5-methyl-2-(2-oxopropyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-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	98.98%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.11%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.37%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.32%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.83%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.16%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.72%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.23%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.64%	94.00%
CHEMBL4040	P28482	MAP kinase ERK2	83.34%	83.82%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.81%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.23%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.68%	99.23%

Plants that contains it

• Aloe africana
• Aloe castanea
• Aloe excelsa
• Aloe ferox
• Aloe jacksonii
• Aloe rupestris
• Aloe vera

Cross-Links

• PubChem: 364666
• LOTUS: LTS0197988
• wikiData: Q27190890