UCSF

ZINC05158937

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 23rd, 2006 26 No

Popular Name: Xanthohumol Xanthohumol

Find On: PubMed — Wikipedia — Google

CAS Numbers: 6754-58-1 , [569-83-5] , [6754-58-1]

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) 4.80 3.83 -11.2 3 5 0 87 354.402 6 ↓
Hi High (pH 8-9.5) 4.80 4.62 -54.04 2 5 -1 90 353.394 6 ↓
Hi High (pH 8-9.5) 4.80 4.61 -46.01 2 5 -1 90 353.394 6 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 4.726 Bitter DB
Purity >98% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 8200 0.27 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other Other 8300 0.27 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 9400 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 9400 0.27 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 8200 0.27 Functional ≤ 10μM
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 8300 0.27 Functional ≤ 10μM

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