Leonoside A

Details

• Internal ID: 2fa8bec2-246f-43b1-9307-8eedde6159fe
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)OC5C(C(C(CO5)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O
• InChI: InChI=1S/C35H46O19/c1-15-25(42)27(44)32(54-33-28(45)26(43)21(40)14-49-33)35(50-15)53-31-29(46)34(48-10-9-17-3-6-18(37)20(39)11-17)51-23(13-36)30(31)52-24(41)8-5-16-4-7-19(38)22(12-16)47-2/h3-8,11-12,15,21,23,25-40,42-46H,9-10,13-14H2,1-2H3/b8-5+/t15-,21-,23+,25-,26-,27+,28+,29+,30+,31+,32+,33-,34+,35-/m0/s1
• InChI Key: ZPJGTPAAEPXBQT-KMKHSNLESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₉
• Molecular Weight: 770.70 g/mol
• Exact Mass: 770.26332923 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: -1.70

Synonyms

• 140147-66-6
• [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• DTXSID401099305
• beta-(3,4-Dihydroxyphenyl)-ethyl-O-alpha-L-arabinopyranosyl-(1-2)-alpha-L-rhamnopyranosyl-(1-3)-4-O-feruloyl-beta-D-glucopyranoside
• 131862-11-8
• beta-D-Glucopyranoside, 2-(3,4-(dihydroxy)phenyl)ethyl O-alpha-L-arabinopyranosyl-(1-2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-, 4-(3-(4-hydroxy-3-methoxyphenyl)-2-propenoate)
• beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-alpha-L-arabinopyranosyl-(1-->2)-O-6-deoxy-alpha-L-mannopyranosyl-(1-->3)-, 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate]

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	99.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.47%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.91%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.66%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.25%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.24%	97.36%
CHEMBL3194	P02766	Transthyretin	92.74%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.57%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.22%	86.92%
CHEMBL1951	P21397	Monoamine oxidase A	90.63%	91.49%
CHEMBL2581	P07339	Cathepsin D	89.51%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.64%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.36%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.41%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.26%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.56%	94.45%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.62%	80.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.47%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.92%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.71%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.60%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.00%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.55%	92.94%

Plants that contains it

• Ajuga salicifolia
• Leonurus glaucescens
• Sideritis trojana
• Stachys byzantina
• Stachys riederi

Cross-Links

• PubChem: 6444244
• LOTUS: LTS0065825
• wikiData: Q104399824