5-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pentanoic acid

Details

• Internal ID: 65fbe62c-28c9-4030-8cc6-12f3d7af246b
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: 5-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pentanoic acid
• InChI: InChI=1S/C17H24O9/c18-8-12-14(22)15(23)16(24)17(26-12)25-11-6-9(5-10(19)7-11)3-1-2-4-13(20)21/h5-7,12,14-19,22-24H,1-4,8H2,(H,20,21)/t12-,14-,15+,16-,17-/m1/s1
• InChI Key: NCSUQIYBUUIVID-USACIQFYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₉
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.14203234 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -0.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.76%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.97%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.43%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.51%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.00%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.72%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.61%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	82.50%	92.50%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.46%	83.57%

Plants that contains it

• Grevillea robusta

Cross-Links

• PubChem: 44227748
• LOTUS: LTS0073484
• wikiData: Q105177353