Flavonoid LP

Details

• Internal ID: 4165bb4d-7b4b-48f4-930c-517198741087
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• SMILES (Canonical): C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
• InChI: InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(41-15)18-12(31)6-14-17(21(18)34)11(30)5-13(40-14)9-1-3-10(4-2-9)39-27-25(38)23(36)20(33)16(8-29)42-27/h1-6,15-16,19-20,22-29,31-38H,7-8H2
• InChI Key: SFNFQCXADNWOCI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₅
• Molecular Weight: 594.50 g/mol
• Exact Mass: 594.15847025 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: -1.60

Synonyms

• Isosaponaretin; Isovitexin 4'-O-glucoside; Isovitexin 4'-beta-D-glucopyranoside
• SCHEMBL20870509

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	99.75%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.94%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.94%	94.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	96.48%	83.57%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.32%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.86%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	91.45%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.01%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.19%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.79%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.45%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.32%	96.21%
CHEMBL3401	O75469	Pregnane X receptor	86.73%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.57%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.48%	99.17%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.58%	80.33%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	80.38%	89.23%

Plants that contains it

• Cerastium arvense
• Citrullus colocynthis
• Dianthus squarrosus
• Gentiana linearis
• Gentiana lutea
• Gypsophila paniculata
• Sabia japonica

Cross-Links

• PubChem: 73981632
• LOTUS: LTS0138653
• wikiData: Q104386937