Salipurpin

Details

• Internal ID: adcf4d55-35b8-43de-bfe1-db9ea34a28ba
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 7-hydroxy-2-(4-hydroxyphenyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
• InChI: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21?/m1/s1
• InChI Key: ZFPMFULXUJZHFG-MKJMBMEGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₁₀
• Molecular Weight: 432.40 g/mol
• Exact Mass: 432.10564683 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: -0.60

Synonyms

• SCHEMBL769585
• Apigenin 5-O--D-glucopyranoside; Apigenin 5-O--D-glucoside; Apigenin 5-glucoside; Apigenin 5--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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.69%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.46%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.77%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.66%	94.00%
CHEMBL3194	P02766	Transthyretin	92.17%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.81%	86.92%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	90.43%	95.78%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.33%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.21%	86.33%
CHEMBL220	P22303	Acetylcholinesterase	86.59%	94.45%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.46%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	86.32%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.63%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.28%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.12%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.98%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.79%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.50%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.94%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.28%	91.71%
CHEMBL242	Q92731	Estrogen receptor beta	80.86%	98.35%

Plants that contains it

• Ligustrum vulgare

Cross-Links

• PubChem: 22840472
• LOTUS: LTS0142939
• wikiData: Q105374546