Lyalosidic acid

Details

• Internal ID: 5df42e31-a16a-4b65-b986-d225d2b82d92
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2S,3R,4S)-3-ethenyl-4-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
• SMILES (Canonical): C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC3=NC=CC4=C3NC5=CC=CC=C45
• SMILES (Isomeric): C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC3=NC=CC4=C3NC5=CC=CC=C45
• InChI: InChI=1S/C26H28N2O9/c1-2-12-15(9-18-20-14(7-8-27-18)13-5-3-4-6-17(13)28-20)16(24(33)34)11-35-25(12)37-26-23(32)22(31)21(30)19(10-29)36-26/h2-8,11-12,15,19,21-23,25-26,28-32H,1,9-10H2,(H,33,34)/t12-,15+,19-,21-,22+,23-,25+,26+/m1/s1
• InChI Key: UZLBTLIRYSYTRG-PVAZCJMFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈N₂O₉
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.17948047 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: 1.00

Synonyms

• 104821-27-4
• Lyalosidicacid
• CHEBI:184068
• DTXSID101347238
• (2S,3R,4S)-3-ethenyl-4-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

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
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	97.43%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.53%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.34%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.06%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.50%	89.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.70%	94.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.42%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.70%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.63%	96.00%
CHEMBL2581	P07339	Cathepsin D	86.63%	98.95%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	86.62%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.44%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.29%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.28%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.85%	94.08%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.01%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	83.72%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.48%	95.50%
CHEMBL220	P22303	Acetylcholinesterase	83.12%	94.45%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	82.67%	88.00%

Plants that contains it

• Ophiorrhiza acuminata
• Ophiorrhiza japonica
• Ophiorrhiza kuroiwai
• Simira rubescens
• Simira williamsii
• Stenostomum acreanum

Cross-Links

• PubChem: 10391678
• LOTUS: LTS0123537
• wikiData: Q104399113