UCSF

ZINC00391894

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 20 Yes

Popular Name: 5-Hydroxy-7-methoxy-2-phenylchroman-4-one 5-Hydroxy-7-methoxy-2-phenylchro…

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CAS Numbers: 480-37-5 , 75291-74-6 , [480-37-5] , [75291-74-6]

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) 3.13 5.88 -8.25 1 4 0 56 270.284 2 ↓
Hi High (pH 8-9.5) 3.13 6.87 -50.77 0 4 -1 59 269.276 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 99-100.6o C Indofine
APPEARANCE Off white powder (with pink shade) Indofine
SOLUBILITY Soluble in Chloroform Indofine
M.P. ~101 C Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCG2-2-E ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 8900 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 8900 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
Iron uptake and transport

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