Isosweroside

Details

• Internal ID: cf918159-5438-4325-aaff-dd3d3159262e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (1R,5S,9R)-9-ethenyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,8-dioxabicyclo[3.3.1]non-6-en-3-one
• SMILES (Canonical): C=CC1C2CC(=O)OC1OC=C2COC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): C=C[C@@H]1[C@@H]2CC(=O)O[C@H]1OC=C2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C16H22O9/c1-2-8-9-3-11(18)25-15(8)22-5-7(9)6-23-16-14(21)13(20)12(19)10(4-17)24-16/h2,5,8-10,12-17,19-21H,1,3-4,6H2/t8-,9-,10-,12-,13+,14-,15-,16-/m1/s1
• InChI Key: OGVKNDDWHJWQJZ-HZMRTXLQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₉
• Molecular Weight: 358.34 g/mol
• Exact Mass: 358.12638228 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: -1.70

Synonyms

There are no found synonyms.

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	97.52%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.16%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.66%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.28%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.68%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.28%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.21%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.15%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.20%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.60%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	80.65%	83.82%

Plants that contains it

• Sambucus ebulus

Cross-Links

• PubChem: 21603034
• LOTUS: LTS0056027
• wikiData: Q105191888