Qui3Me(b1-4)aldehydo-Dig3Me

Details

• Internal ID: 3b66e70a-ead4-40dd-ab2b-2a29ab5114db
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (3S,4R,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxyhexanal
• SMILES (Canonical): CC1C(C(C(C(O1)OC(C(C)O)C(CC=O)OC)O)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](C)O)[C@H](CC=O)OC)O)OC)O
• InChI: InChI=1S/C14H26O8/c1-7(16)12(9(19-3)5-6-15)22-14-11(18)13(20-4)10(17)8(2)21-14/h6-14,16-18H,5H2,1-4H3/t7-,8-,9+,10-,11-,12-,13+,14+/m1/s1
• InChI Key: ZCJHHFURBPUVPW-KPGPUTEBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆O₈
• Molecular Weight: 322.35 g/mol
• Exact Mass: 322.16276778 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: -1.80

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	96.89%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.23%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.09%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.90%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.38%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.86%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	83.75%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.83%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.67%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.35%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.04%	97.25%

Plants that contains it

• Hoodia gordonii

Cross-Links

• PubChem: 163023692
• LOTUS: LTS0177088
• wikiData: Q105371150