5-methyl-2-propan-2-ylidene-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuran-3-one

Details

• Internal ID: ff10b94f-79c3-4876-9799-e5c82e12e81d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 5-methyl-2-propan-2-ylidene-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuran-3-one
• SMILES (Canonical): CC1=C(C(=O)C(=C(C)C)O1)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CC1=C(C(=O)C(=C(C)C)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C14H20O8/c1-5(2)12-11(19)13(6(3)20-12)22-14-10(18)9(17)8(16)7(4-15)21-14/h7-10,14-18H,4H2,1-3H3/t7-,8-,9+,10-,14+/m1/s1
• InChI Key: UKFSNKVNIGYAGY-FLMQEPBUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₈
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.11581759 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 0.00

Synonyms

• SCHEMBL23552257
• 175556-07-7

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
CHEMBL2581	P07339	Cathepsin D	93.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.69%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.97%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.11%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	89.90%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.28%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.83%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.18%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.41%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.24%	99.23%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.20%	97.36%

Plants that contains it

• Juniperus phoenicea

Cross-Links

• PubChem: 10829177
• LOTUS: LTS0185414
• wikiData: Q105274508