Ligstroside-aglycone

Details

• Internal ID: 0d677550-50f6-464c-9785-9752de42d941
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: methyl (4S,5E,6R)-5-ethylidene-6-hydroxy-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-4H-pyran-3-carboxylate
• SMILES (Canonical): CC=C1C(C(=COC1O)C(=O)OC)CC(=O)OCCC2=CC=C(C=C2)O
• SMILES (Isomeric): C/C=C/1\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC=C(C=C2)O
• InChI: InChI=1S/C19H22O7/c1-3-14-15(16(18(22)24-2)11-26-19(14)23)10-17(21)25-9-8-12-4-6-13(20)7-5-12/h3-7,11,15,19-20,23H,8-10H2,1-2H3/b14-3+/t15-,19+/m0/s1
• InChI Key: ZJRZKUMVZLKDPM-HARHXEFRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₇
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.13655304 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.50

Synonyms

• DTXSID401341889

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.13%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.10%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.33%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.33%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.84%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.10%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	86.32%	97.79%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.84%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.77%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.59%	95.89%
CHEMBL3891	P07384	Calpain 1	81.40%	93.04%

Plants that contains it

• Olea europaea

Cross-Links

• PubChem: 102252771
• LOTUS: LTS0159212
• wikiData: Q105378100