2-[6-Hydroxy-3,8-dimethylidene-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid

Details

• Internal ID: faf1e142-6b99-4538-b660-022dae0d4a3e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-[6-hydroxy-3,8-dimethylidene-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoic acid
• SMILES (Canonical): C=C1CC(C(CC2C1CC(C2=C)OC3C(C(C(C(O3)CO)O)O)O)C(=C)C(=O)O)O
• SMILES (Isomeric): C=C1CC(C(CC2C1CC(C2=C)OC3C(C(C(C(O3)CO)O)O)O)C(=C)C(=O)O)O
• InChI: InChI=1S/C21H30O9/c1-8-4-14(23)13(10(3)20(27)28)5-12-9(2)15(6-11(8)12)29-21-19(26)18(25)17(24)16(7-22)30-21/h11-19,21-26H,1-7H2,(H,27,28)
• InChI Key: MVARJRSZLKCXMI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₉
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.18898253 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -1.10

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
CHEMBL220	P22303	Acetylcholinesterase	95.68%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.22%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.04%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.93%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.51%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.17%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.06%	96.95%

Plants that contains it

• Pertya triloba

Cross-Links

• PubChem: 73657268
• LOTUS: LTS0064559
• wikiData: Q105172889