4H-1-Benzopyran-4-one, 3-(2-(beta-D-glucopyranosyloxy)-5-hydroxy-4-methoxyphenyl)-7-hydroxy-6-methoxy-

Details

• Internal ID: 9df20810-90db-409d-ad20-73ffe091f0dd
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 3-hydroxy,4-methoxyisoflavonoids
• IUPAC Name: 7-hydroxy-3-[5-hydroxy-4-methoxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-methoxychromen-4-one
• SMILES (Canonical): COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC(=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OC)O)O
• SMILES (Isomeric): COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC(=C(C=C3OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O
• InChI: InChI=1S/C23H24O12/c1-31-16-4-10-14(5-13(16)26)33-8-11(19(10)27)9-3-12(25)17(32-2)6-15(9)34-23-22(30)21(29)20(28)18(7-24)35-23/h3-6,8,18,20-26,28-30H,7H2,1-2H3/t18-,20-,21+,22-,23?/m1/s1
• InChI Key: RQLOWOYMKFVTBB-HZKCKKNMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₁₂
• Molecular Weight: 492.40 g/mol
• Exact Mass: 492.12677620 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 0.30

Synonyms

• 325144-71-6
• 4H-1-Benzopyran-4-one, 3-(2-(beta-D-glucopyranosyloxy)-5-hydroxy-4-methoxyphenyl)-7-hydroxy-6-methoxy-

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	99.55%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.61%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.33%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.65%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.21%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.09%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.56%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.19%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.85%	96.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.57%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.28%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.82%	89.62%
CHEMBL2535	P11166	Glucose transporter	81.65%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.92%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.80%	99.23%

Plants that contains it

• Glycyrrhiza glabra

Cross-Links

• PubChem: 134693668
• LOTUS: LTS0194099
• wikiData: Q105243400