2-[(2R,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid

Details

• Internal ID: 695ffecf-3157-48a5-b5c2-c20ff6d2a535
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-[(2R,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetic acid
• InChI: InChI=1S/C17H24O11/c1-3-7-8(4-11(19)20)9(15(24)25-2)6-26-16(7)28-17-14(23)13(22)12(21)10(5-18)27-17/h3,6,8,10,12-14,16-18,21-23H,4-5H2,1-2H3,(H,19,20)/b7-3+/t8-,10-,12-,13+,14-,16-,17+/m1/s1
• InChI Key: XSCVKBFEPYGZSL-FJUZZBMZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₁₁
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.13186158 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: -2.00

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	95.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.95%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.40%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.11%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.18%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.19%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.16%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.97%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.60%	85.14%
CHEMBL5028	O14672	ADAM10	81.23%	97.50%

Plants that contains it

• Jasminum polyanthum

Cross-Links

• PubChem: 101995356
• LOTUS: LTS0236890
• wikiData: Q105340953