Itoside F

Details

• Internal ID: 29856a0e-f705-4e7f-a6d6-360d71e48782
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [2-[(2S,3R,4S,5R,6R)-4-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-hydroxybenzoate
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)OC2C(C(OC(C2O)OC3=C(C=C(C=C3)O)COC(=O)C4=CC=CC=C4O)CO)O
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC3=C(C=C(C=C3)O)COC(=O)C4=CC=CC=C4O)CO)O
• InChI: InChI=1S/C27H26O11/c28-13-21-22(31)24(38-25(33)15-6-2-1-3-7-15)23(32)27(37-21)36-20-11-10-17(29)12-16(20)14-35-26(34)18-8-4-5-9-19(18)30/h1-12,21-24,27-32H,13-14H2/t21-,22-,23-,24+,27-/m1/s1
• InChI Key: SYNIDMPJVYKRJE-CWOLTGNZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₆O₁₁
• Molecular Weight: 526.50 g/mol
• Exact Mass: 526.14751164 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 3.20

Synonyms

• CHEMBL467953

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	96.65%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.47%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.66%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.33%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.87%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.60%	99.17%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	90.07%	97.53%
CHEMBL3891	P07384	Calpain 1	89.07%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.92%	95.56%
CHEMBL3194	P02766	Transthyretin	88.54%	90.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.53%	83.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.37%	89.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.36%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	83.24%	94.73%
CHEMBL4208	P20618	Proteasome component C5	82.78%	90.00%
CHEMBL2535	P11166	Glucose transporter	82.65%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.99%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.85%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.24%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.18%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.18%	97.09%

Plants that contains it

• Itoa orientalis

Cross-Links

• PubChem: 44577126
• LOTUS: LTS0106742
• wikiData: Q104401422