Isolindleyin

Details

• Internal ID: 78c86681-9a04-4ea4-8f98-7854bcc338c0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [4,5-dihydroxy-6-(hydroxymethyl)-2-[4-(3-oxobutyl)phenoxy]oxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O
• SMILES (Isomeric): CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O
• InChI: InChI=1S/C23H26O11/c1-11(25)2-3-12-4-6-14(7-5-12)32-23-21(20(30)19(29)17(10-24)33-23)34-22(31)13-8-15(26)18(28)16(27)9-13/h4-9,17,19-21,23-24,26-30H,2-3,10H2,1H3
• InChI Key: KHUVRRVIZOSFTI-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₁₁
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.14751164 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 0.80

Synonyms

• AKOS037514939
• E87189

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	99.48%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.67%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.10%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.15%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.03%	86.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	92.58%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	91.82%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	91.00%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.05%	95.89%
CHEMBL4208	P20618	Proteasome component C5	89.28%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.11%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.40%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.21%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.09%	89.00%
CHEMBL3194	P02766	Transthyretin	83.81%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.56%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.99%	97.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.56%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.34%	92.50%

Plants that contains it

• Rheum officinale
• Rheum palmatum

Cross-Links

• PubChem: 14345583
• LOTUS: LTS0049197
• wikiData: Q105141343