Isoscoparin 2''-O-glucoside

Details

• Internal ID: 5278bd1c-a99e-4524-9714-7e7d2594dfb6
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
• IUPAC Name: 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
• InChI: InChI=1S/C28H32O16/c1-40-14-4-9(2-3-10(14)31)13-5-11(32)18-15(41-13)6-12(33)19(22(18)36)26-27(24(38)21(35)16(7-29)42-26)44-28-25(39)23(37)20(34)17(8-30)43-28/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3
• InChI Key: AQQFWSYLUDMDBP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₆
• Molecular Weight: 624.50 g/mol
• Exact Mass: 624.16903493 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: -1.40

Synonyms

• Flavone base + 3O, 1MeO, C-Hex-Hex
• FT-0775936

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	99.59%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.06%	94.00%
CHEMBL2581	P07339	Cathepsin D	96.78%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.09%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.90%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.72%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.35%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.03%	99.15%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.01%	96.21%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.25%	86.92%
CHEMBL220	P22303	Acetylcholinesterase	87.51%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.41%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.64%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.32%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.91%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.64%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.05%	97.36%

Plants that contains it

• Alliaria petiolata
• Oryza sativa
• Passiflora incarnata

Cross-Links

• PubChem: 74977689
• LOTUS: LTS0103108
• wikiData: Q104917004