Acetyl daidzin

Details

• Internal ID: bc4fdabf-d9a8-4c8c-b61e-edf7f3c8697d
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
• IUPAC Name: 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): COCC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O
• SMILES (Isomeric): COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C(=CO3)C4=CC=C(C=C4)O)O)O)O
• InChI: InChI=1S/C22H22O9/c1-28-10-17-19(25)20(26)21(27)22(31-17)30-13-6-7-14-16(8-13)29-9-15(18(14)24)11-2-4-12(23)5-3-11/h2-9,17,19-23,25-27H,10H2,1H3/t17-,19-,20+,21-,22-/m1/s1
• InChI Key: YPZQEVRAECOAPU-MIUGBVLSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₉
• Molecular Weight: 430.40 g/mol
• Exact Mass: 430.12638228 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 0.70

Synonyms

• YPZQEVRAECOAPU-MIUGBVLSSA-N

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	99.35%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.93%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.20%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.14%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.66%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	91.46%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.56%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.32%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.22%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.70%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.82%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.52%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.34%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.30%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	85.99%	93.31%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.92%	95.78%
CHEMBL226	P30542	Adenosine A1 receptor	85.81%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.80%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	84.70%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.01%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.00%	96.00%

Plants that contains it

• Glycine max

Cross-Links

• PubChem: 102028680
• LOTUS: LTS0081035
• wikiData: Q104391046