methyl (4S,5E,6S)-5-ethylidene-4-[2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Details

• Internal ID: 71d29ff2-ec48-4341-b262-a862225bf190
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (4S,5E,6S)-5-ethylidene-4-[2-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
• SMILES (Canonical): CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCC(=CCCC(C)(C=C)O)C
• SMILES (Isomeric): C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC/C(=C/CCC(C)(C=C)O)/C
• InChI: InChI=1S/C27H40O12/c1-6-16-17(11-20(29)36-13-15(3)9-8-10-27(4,34)7-2)18(24(33)35-5)14-37-25(16)39-26-23(32)22(31)21(30)19(12-28)38-26/h6-7,9,14,17,19,21-23,25-26,28,30-32,34H,2,8,10-13H2,1,3-5H3/b15-9+,16-6+/t17-,19+,21+,22-,23+,25-,26-,27?/m0/s1
• InChI Key: YSTMCUNFGFHGAC-XJLCASKASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀O₁₂
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.25197671 g/mol
• Topological Polar Surface Area (TPSA): 181.00 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
CHEMBL3401	O75469	Pregnane X receptor	96.48%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.19%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.63%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.41%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.85%	96.90%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.08%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.01%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.99%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.20%	94.33%
CHEMBL5028	O14672	ADAM10	82.84%	97.50%

Plants that contains it

• Jasminum polyanthum

Cross-Links

• PubChem: 10650431
• LOTUS: LTS0134740
• wikiData: Q105360667