2,4,5-Trihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxypentanal

Details

• Internal ID: a95074df-a156-4ae6-ab1d-2ab978ef36e5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2,4,5-trihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxypentanal
• SMILES (Canonical): C1C(C(C(C(O1)OC(C(CO)O)C(C=O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)OC(C(CO)O)C(C=O)O)O)O)O
• InChI: InChI=1S/C10H18O9/c11-1-4(13)9(5(14)2-12)19-10-8(17)7(16)6(15)3-18-10/h1,4-10,12-17H,2-3H2
• InChI Key: AKFASBOHJPPIRI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₉
• Molecular Weight: 282.24 g/mol
• Exact Mass: 282.09508215 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -4.30

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
CHEMBL4040	P28482	MAP kinase ERK2	96.46%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.19%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.12%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.47%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.42%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.02%	98.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.59%	86.92%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.99%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.07%	95.56%

Plants that contains it

• Cinnamomum verum

Cross-Links

• PubChem: 86244302
• LOTUS: LTS0153652
• wikiData: Q104913596