Semiaquilinoside

Details

• Internal ID: 2817ee5e-ae10-4a37-ab4b-705fd45234dd
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
• IUPAC Name: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
• InChI: InChI=1S/C28H32O14/c1-10-20(32)23(35)25(37)28(39-10)42-27-24(36)21(33)17(9-29)41-26(27)19-14(31)8-16-18(22(19)34)13(30)7-15(40-16)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3/t10-,17+,20-,21+,23+,24-,25+,26-,27+,28-/m0/s1
• InChI Key: JIKPWRRUSIBFLE-KVQGGKNTSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₄
• Molecular Weight: 592.50 g/mol
• Exact Mass: 592.17920569 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: -0.60

Synonyms

• 64271-11-0
• Semiaquilinoside
• 4H-1-Benzopyran-4-one, 6-[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-
• DTXSID901316629
• AKOS040763440
• FS-8388

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	99.82%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.75%	94.00%
CHEMBL2581	P07339	Cathepsin D	97.61%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.63%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.73%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.70%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.14%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.03%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	93.58%	91.49%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.18%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.81%	97.36%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.71%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	87.57%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.97%	81.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.45%	97.09%
CHEMBL1907	P15144	Aminopeptidase N	83.57%	93.31%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.39%	96.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.15%	96.00%
CHEMBL4208	P20618	Proteasome component C5	81.93%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.67%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.53%	99.17%

Plants that contains it

• Citrus japonica

Cross-Links

• PubChem: 101675233
• LOTUS: LTS0209377
• wikiData: Q105129151