(2Z,6E,10E,14S)-14-(beta-D-Glucopyranosyloxy)-2,6,10,14-tetramethyl-2,6,10,15-hexadecatetraen-1-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside

Details

• Internal ID: ddddf7a7-ef51-4e34-92b2-8683c0a823ae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O)C)CCC=C(C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): CC(=CCCC(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)O)O)C)CCC=C(C)COC2C(C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O
• InChI: InChI=1S/C38H64O17/c1-6-38(5,55-36-33(49)30(46)27(43)24(17-40)52-36)15-9-14-21(3)11-7-10-20(2)12-8-13-22(4)19-50-37-34(31(47)28(44)25(18-41)53-37)54-35-32(48)29(45)26(42)23(16-39)51-35/h6,10,13-14,23-37,39-49H,1,7-9,11-12,15-19H2,2-5H3
• InChI Key: QAUYGCMOBFCRSP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₄O₁₇
• Molecular Weight: 792.90 g/mol
• Exact Mass: 792.41435057 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 0.40

Synonyms

• 150396-01-3
• (2Z,6E,10E,14S)-14-(beta-D-Glucopyranosyloxy)-2,6,10,14-tetramethyl-2,6,10,15-hexadecatetraen-1-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside

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	95.99%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.12%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.97%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.65%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.42%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.99%	97.36%
CHEMBL3589	P55263	Adenosine kinase	85.80%	98.05%
CHEMBL2581	P07339	Cathepsin D	85.54%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.87%	92.08%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.22%	97.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.36%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.09%	83.57%

Plants that contains it

• Nicotiana attenuata

Cross-Links

• PubChem: 73092396
• LOTUS: LTS0096904
• wikiData: Q105217628