5-Hydroxy-7-methyl-1-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

Details

• Internal ID: 14403b55-2f20-453e-a2cd-365c2256e61d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: 5-hydroxy-7-methyl-1-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
• SMILES (Canonical): CC1CC(C2C1C(OC=C2C(=O)O)OC3C(OC(C(C3O)O)O)CO)O
• SMILES (Isomeric): CC1CC(C2C1C(OC=C2C(=O)O)OC3C(OC(C(C3O)O)O)CO)O
• InChI: InChI=1S/C16H24O10/c1-5-2-7(18)10-6(14(21)22)4-24-16(9(5)10)26-13-8(3-17)25-15(23)12(20)11(13)19/h4-5,7-13,15-20,23H,2-3H2,1H3,(H,21,22)
• InChI Key: NVCZOHBDSQMFSL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₁₀
• Molecular Weight: 376.36 g/mol
• Exact Mass: 376.13694696 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: -2.30

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	97.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.12%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.55%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.17%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.07%	89.00%
CHEMBL2581	P07339	Cathepsin D	83.64%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.12%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	81.37%	92.50%

Plants that contains it

• Phlomoides rotata

Cross-Links

• PubChem: 163024777
• LOTUS: LTS0096695
• wikiData: Q105186169