(1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid

Details

• Internal ID: 6047847c-6871-466c-a342-bef2362a0049
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (1R,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
• SMILES (Canonical): CC1C2C(CC(=O)O1)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]2[C@H](CC(=O)O1)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O
• InChI: InChI=1S/C16H22O11/c1-5-10-6(2-9(18)25-5)7(14(22)23)4-24-15(10)27-16-13(21)12(20)11(19)8(3-17)26-16/h4-6,8,10-13,15-17,19-21H,2-3H2,1H3,(H,22,23)/t5-,6-,8-,10-,11-,12+,13-,15+,16+/m1/s1
• InChI Key: HQEBQNGGKFIFBW-SDESGXHJSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₁₁
• Molecular Weight: 390.34 g/mol
• Exact Mass: 390.11621151 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: -2.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.34%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.43%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.87%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.43%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.20%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.54%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.08%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.83%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	83.71%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.44%	93.00%
CHEMBL3401	O75469	Pregnane X receptor	81.55%	94.73%

Plants that contains it

• Citronella gongonha
• Phillyrea latifolia
• Picconia excelsa
• Syringa vulgaris

Cross-Links

• PubChem: 95224052
• LOTUS: LTS0240123
• wikiData: Q105032211