Natsudaidain 3-O-beta-D-glucoside

Details

• Internal ID: a38fc24d-c798-4395-9563-c98ca073b274
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC4C(C(C(C(O4)CO)O)O)O)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC
• InChI: InChI=1S/C27H32O14/c1-33-12-8-7-11(9-13(12)34-2)20-23(41-27-19(32)18(31)16(29)14(10-28)39-27)17(30)15-21(35-3)24(36-4)26(38-6)25(37-5)22(15)40-20/h7-9,14,16,18-19,27-29,31-32H,10H2,1-6H3/t14-,16-,18+,19-,27+/m1/s1
• InChI Key: MSTIUVOQDAVXIA-SHNDPLGISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₁₄
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.17920569 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: 1.10

Synonyms

• SCHEMBL985201
• DTXSID201306196
• Natsudaidain 3-O-beta-D-glucoside
• AKOS040737412
• 3',4',5,6,7,8-hexamethoxy-3-beta-d-glucosyloxyflavone
• 98891-93-1

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
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.94%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.06%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.77%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.58%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.22%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.73%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.97%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	90.82%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.35%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.09%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.54%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	85.93%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.39%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.56%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.13%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.01%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.13%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14375132
• LOTUS: LTS0074567
• wikiData: Q105171401