Lethedoside B

Details

• Internal ID: 33424993-5b68-4103-9d77-ebbbdb43b1e4
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C=C(O2)C4=CC(=C(C(=C4)OC)OC)OC
• SMILES (Isomeric): COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C=C(O2)C4=CC(=C(C(=C4)OC)OC)OC
• InChI: InChI=1S/C25H28O12/c1-31-12-7-15-20(16(8-12)36-25-23(30)22(29)21(28)19(10-26)37-25)13(27)9-14(35-15)11-5-17(32-2)24(34-4)18(6-11)33-3/h5-9,19,21-23,25-26,28-30H,10H2,1-4H3/t19-,21-,22+,23-,25-/m1/s1
• InChI Key: DODIZDNNBLHXPJ-FGBFUVBKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₁₂
• Molecular Weight: 520.50 g/mol
• Exact Mass: 520.15807632 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 0.90

Synonyms

• CHEMBL454823
• CHEBI:168737
• DTXSID601129427
• 221289-29-8
• 5-(beta-D-Glucopyranosyloxy)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one
• 7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one

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	98.55%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.08%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.13%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.19%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.51%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.31%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.30%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.59%	99.17%
CHEMBL2581	P07339	Cathepsin D	85.83%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.74%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.50%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	84.47%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.10%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.21%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.60%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.49%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.11%	95.89%

Plants that contains it

• Lethedon tannensis

Cross-Links

• PubChem: 11756418
• LOTUS: LTS0080438
• wikiData: Q104985926