2-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,7-dimethylocta-2,6-dienoxy)oxane-3,4,5-triol

Details

• Internal ID: ae9ba1af-c73b-4ba8-9514-75b0a400ac1b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,7-dimethylocta-2,6-dienoxy)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O)C)C
• SMILES (Isomeric): CC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O)C)C
• InChI: InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-20-19(27)17(25)16(24)14(31-20)10-29-21-18(26)15(23)13(9-22)30-21/h5,7,13-27H,4,6,8-10H2,1-3H3
• InChI Key: AWDKYYYAAQQLEF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₁₀
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.23084734 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -0.20

Synonyms

• 2-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,7-dimethylocta-2,6-dienoxy)oxane-3,4,5-triol

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	94.93%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.19%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.09%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.16%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.45%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.21%	97.25%
CHEMBL2581	P07339	Cathepsin D	82.11%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.85%	95.50%

Plants that contains it

• Rhodiola rosea
• Vitis vinifera

Cross-Links

• PubChem: 73200383
• LOTUS: LTS0080412
• wikiData: Q104919979