UCSF

ZINC00338283

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 21 Yes

Popular Name: 5-Hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one 5-Hydroxy-2-(4-hydroxyphenyl)-7-…

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CAS Numbers: 2957-21-3 , 520-29-6

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.65 3 -9.61 2 5 0 76 286.283 2 ↓
Hi High (pH 8-9.5) 2.65 4 -51.37 1 5 -1 79 285.275 2 ↓

Vendor Notes

Note Type Comments Provided By
M.P. 153-154 C Indofine
MP 153-154o C Indofine
M.P 153-154°C Indofine
SOLUBILITY Merck Index 12,8470 Indofine
SOLUBILITY Soluble in Water,alcohol,ether,ethylacetate,pyridine; Hygroscopic Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-3-E Adenosine A1 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 8180 0.34 Binding ≤ 10μM
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 3400 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 8180 0.34 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 3400 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )