2-[3,7-Dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: b1123d11-b0bb-4a0a-b143-e6849be4406c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-[3,7-dimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC=C(C)COC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC=C(C)COC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C22H38O12/c1-11(6-7-31-21-19(29)17(27)15(25)13(8-23)33-21)4-3-5-12(2)10-32-22-20(30)18(28)16(26)14(9-24)34-22/h5-6,13-30H,3-4,7-10H2,1-2H3
• InChI Key: LTZJUQWTMQRZCQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₈O₁₂
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.23632664 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: -1.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.82%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.49%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.36%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.18%	92.08%
CHEMBL3589	P55263	Adenosine kinase	83.83%	98.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.26%	85.14%
CHEMBL2581	P07339	Cathepsin D	82.22%	98.95%

Plants that contains it

• Linaria japonica

Cross-Links

• PubChem: 73814999
• LOTUS: LTS0208392
• wikiData: Q105157288