2-(8-Hydroxy-3,7-dimethylocta-2,6-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: a6e9f12a-ae3d-4579-8f76-3d8f26bedbe8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-(8-hydroxy-3,7-dimethylocta-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)CO
• SMILES (Isomeric): CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC=C(C)CO
• InChI: InChI=1S/C16H28O7/c1-10(4-3-5-11(2)8-17)6-7-22-16-15(21)14(20)13(19)12(9-18)23-16/h5-6,12-21H,3-4,7-9H2,1-2H3
• InChI Key: XZHWSTJFHFQEOY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₇
• Molecular Weight: 332.39 g/mol
• Exact Mass: 332.18350323 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.10

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	93.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.09%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.89%	94.73%
CHEMBL3589	P55263	Adenosine kinase	87.34%	98.05%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.83%	92.08%
CHEMBL2581	P07339	Cathepsin D	86.58%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.19%	99.17%

Plants that contains it

• Anethum graveolens
• Rosa gallica

Cross-Links

• PubChem: 72738565
• LOTUS: LTS0150447
• wikiData: Q105344949