3-[3,4,5-Trihydroxy-6-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]oxan-2-yl]oxycarbonylbut-3-enyl 4-hydroxy-2-methylidenebutanoate

Details

• Internal ID: 2520b658-21e5-45d5-b3fc-741d214a518e
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: 3-[3,4,5-trihydroxy-6-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]oxan-2-yl]oxycarbonylbut-3-enyl 4-hydroxy-2-methylidenebutanoate
• SMILES (Canonical): C=C(CCO)C(=O)OCCC(=C)C(=O)OC1C(C(C(C(O1)COC(=O)C(=C)CCO)O)O)O
• SMILES (Isomeric): C=C(CCO)C(=O)OCCC(=C)C(=O)OC1C(C(C(C(O1)COC(=O)C(=C)CCO)O)O)O
• InChI: InChI=1S/C21H30O12/c1-11(4-7-22)18(27)30-9-6-13(3)20(29)33-21-17(26)16(25)15(24)14(32-21)10-31-19(28)12(2)5-8-23/h14-17,21-26H,1-10H2
• InChI Key: YPVGGTXGOCDLRH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₁₂
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.17372639 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: -0.90

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	94.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.19%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	88.77%	83.82%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.30%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.55%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	85.00%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	84.15%	94.73%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.30%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.90%	94.33%

Plants that contains it

• Alstroemeria revoluta

Cross-Links

• PubChem: 162868022
• LOTUS: LTS0194945
• wikiData: Q104403580