acs.jmedchem.1c00409_ST.719

Details

• Internal ID: b33f127e-7734-40e7-a555-0f24a117f2d1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
• SMILES (Canonical): C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
• InChI: InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2
• InChI Key: BNSCASRSSGJHQH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₇
• Molecular Weight: 626.50 g/mol
• Exact Mass: 626.14829948 g/mol
• Topological Polar Surface Area (TPSA): 286.00 Ų
• XlogP: -1.40

Synonyms

• acs.jmedchem.1c00409_ST.719
• FT-0778289
• FT-0778290

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	99.56%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.67%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.66%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.55%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.65%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.22%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.92%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.80%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.61%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.46%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.01%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.86%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.68%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.94%	95.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.26%	96.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.25%	95.64%
CHEMBL3194	P02766	Transthyretin	84.50%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.31%	95.56%

Plants that contains it

• Abies nephrolepis
• Annona warmingiana
• Bassia muricata
• Chenopodium album
• Chrysanthemum indicum
• Corydalis bungeana
• Hemerocallis fulva
• Lotus polyphyllos
• Maesa lanceolata
• Morus alba
• Potentilla anserina
• Ranunculus peltatus
• Retama sphaerocarpa
• Salix alba
• Sedum acre
• Verbesina encelioides
• Zea mays

Cross-Links

• PubChem: 13345442
• LOTUS: LTS0206247
• wikiData: Q104938996