beilschmieflavonoid B

Details

• Internal ID: b30170ed-8899-494e-ae5d-05272e528dff
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: (2S,4R)-6,7-dimethoxy-2-phenyl-4-[[(2S,4R)-5,6,7-trimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl]oxy]-3,4-dihydro-2H-chromen-5-ol
• SMILES (Canonical): COC1=C(C(=C2C(CC(OC2=C1)C3=CC=CC=C3)OC4CC(OC5=CC(=C(C(=C45)OC)OC)OC)C6=CC=CC=C6)O)OC
• SMILES (Isomeric): COC1=C(C(=C2[C@@H](C[C@H](OC2=C1)C3=CC=CC=C3)O[C@@H]4C[C@H](OC5=CC(=C(C(=C45)OC)OC)OC)C6=CC=CC=C6)O)OC
• InChI: InChI=1S/C35H36O9/c1-37-28-18-25-30(32(36)33(28)39-3)24(16-22(42-25)20-12-8-6-9-13-20)44-26-17-23(21-14-10-7-11-15-21)43-27-19-29(38-2)34(40-4)35(41-5)31(26)27/h6-15,18-19,22-24,26,36H,16-17H2,1-5H3/t22-,23-,24+,26+/m0/s1
• InChI Key: DIBGCTMRCXOBNM-HPUZDQILSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₆O₉
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.23593272 g/mol
• Topological Polar Surface Area (TPSA): 94.10 Ų
• XlogP: 5.90

Synonyms

• (2S,4R)-6,7-dimethoxy-2-phenyl-4-(((2S,4R)-5,6,7-trimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)oxy)-3,4-dihydro-2H-chromen-5-ol
• (2S,4R)-6,7-dimethoxy-2-phenyl-4-[[(2S,4R)-5,6,7-trimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl]oxy]-3,4-dihydro-2H-chromen-5-ol
• RefChem:116907
• 1197826-49-5
• CHEMBL1075889

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	97.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.35%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.27%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.36%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.41%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.16%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.50%	89.00%
CHEMBL2535	P11166	Glucose transporter	81.94%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.67%	94.00%

Plants that contains it

• Beilschmiedia zenkeri

Cross-Links

• PubChem: 44614522
• LOTUS: LTS0050697
• wikiData: Q104981094