Veratriloside

Details

• Internal ID: 52118ac7-1801-49f0-97ef-03cf9f27f2b1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 1-hydroxy-3,4-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
• SMILES (Canonical): COC1=C(C2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC
• SMILES (Isomeric): COC1=C(C2=C(C(=C1)O)C(=O)C3=C(O2)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
• InChI: InChI=1S/C21H22O11/c1-28-12-6-10(23)14-15(24)9-5-8(3-4-11(9)31-20(14)19(12)29-2)30-21-18(27)17(26)16(25)13(7-22)32-21/h3-6,13,16-18,21-23,25-27H,7H2,1-2H3/t13-,16-,17+,18-,21-/m1/s1
• InChI Key: AVZPRERNBNKYMD-GUFUGUNKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₁₁
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.11621151 g/mol
• Topological Polar Surface Area (TPSA): 164.00 Ų
• XlogP: 0.90

Synonyms

• 76907-78-3
• 1-hydroxy-3,4-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
• 1-Hydroxy-7-O-beta-D-glucopyranosyl-3,4-dimethoxyxanthone
• 1-hydroxy-7-O-beta-D-glucopyranosyl-3,4-dimethoxy-xanthone
• 9H-Xanthen-9-one, 7-(beta-D-glucopyranosyloxy)-1-hydroxy-3,4-dimethoxy-
• CHEMBL468010
• DTXSID30227708

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	99.53%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.01%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.07%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.96%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.35%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.42%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.78%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.84%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.52%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.77%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.78%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.39%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.15%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.96%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.83%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	84.47%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.12%	92.62%
CHEMBL2535	P11166	Glucose transporter	81.15%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.09%	92.94%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.82%	89.62%

Plants that contains it

• Gentianella amarella

Cross-Links

• PubChem: 5490799
• LOTUS: LTS0094492
• wikiData: Q83107523