Licoagroside B

Details

• Internal ID: 6a76399c-ca48-44eb-8988-21a2d1c9a06d
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methoxy]pentanoic acid
• SMILES (Canonical): CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O
• SMILES (Isomeric): CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O
• InChI: InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)/t10-,13-,14+,15-,17+,18?/m1/s1
• InChI Key: WCVUIHQUPRXYKT-RGCIIANRSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₁₂
• Molecular Weight: 432.40 g/mol
• Exact Mass: 432.12677620 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: -2.40

Synonyms

• tachiogroside B
• 325144-72-7
• CHEBI:142266
• AKOS040739445
• Licoagroside B, >=95% (LC/MS-UV)
• NCGC00384576-01
• Maltol 3-O-[6-O-(3-hydroxy-3-methylglutaroyl)]-beta-D-glucopyranoside
• 2-methyl-4-oxo-4H-pyran-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside
• 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methoxy]pentanoic acid
• 3-HYDROXY-3-METHYL-5-OXO-5-{[(2R,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-[(2-METHYL-4-OXOPYRAN-3-YL)OXY]OXAN-2-YL]METHOXY}PENTANOIC ACID
• NCGC00384576-01_C18H24O12_2-Methyl-4-oxo-4H-pyran-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-beta-D-glucopyranoside

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.26%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.84%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.64%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.01%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.92%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.95%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.75%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	87.54%	83.82%
CHEMBL220	P22303	Acetylcholinesterase	85.51%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.73%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.26%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.36%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.19%	97.25%

Plants that contains it

• Glycine max
• Glycyrrhiza glabra
• Helichrysum arenarium

Cross-Links

• PubChem: 22297602
• LOTUS: LTS0077077
• wikiData: Q104400576