Calycosin 7-galactoside

Details

• Internal ID: ae6f402b-2157-43aa-a0d0-f54b4e80cfff
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
• IUPAC Name: 3-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
• InChI: InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
• InChI Key: WACBUPFEGWUGPB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₁₀
• Molecular Weight: 446.40 g/mol
• Exact Mass: 446.12129689 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 0.60

Synonyms

• Calycosin 7-galactoside

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5880	P60568	Interleukin-2	35.6 nM	Kd	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.62%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.70%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.53%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.35%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.15%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.99%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.98%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.56%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.33%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.17%	96.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.29%	96.21%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.75%	95.78%
CHEMBL1907	P15144	Aminopeptidase N	88.41%	93.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.02%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.88%	95.89%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.53%	95.53%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.52%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	84.68%	91.49%
CHEMBL4302	P08183	P-glycoprotein 1	83.19%	92.98%
CHEMBL3438	Q05513	Protein kinase C zeta	82.67%	88.48%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.25%	92.62%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.93%	80.78%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	80.76%	92.38%

Plants that contains it

• Amorpha fruticosa
• Astragalus mongholicus
• Astragalus trimestris
• Glycyrrhiza glabra
• Glycyrrhiza pallidiflora
• Maackia amurensis
• Styphnolobium japonicum
• Trifolium pratense

Cross-Links

• PubChem: 91973796
• LOTUS: LTS0180911
• wikiData: Q105300116