UCSF

ZINC03881905

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 17 No

Popular Name: Alantolactone Alantolactone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 470-17-7 , 546-43-0

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) 2.43 8.67 -7.08 0 2 0 26 232.323 0 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Anthelmintic IBScreen Bioactives
Therapy anthelmintic, antibacterial, antineoplastic SMDC MicroSource
biological_source Constit. of Inula helenium, Inula racemosa and Inula grandis ZereneX Building Blocks
PUBCHEM_PATENT_ID EP0387952A1; EP0387952B1; EP1011630A1; EP1021204A2; US5248221; US5384395; US5446070; US5656286; US5719197; US5981577; US6024976; US6153208; WO1994008904A1; WO1996040086A2; WO1998021959A1; WO1999013861A1; WO1999015210A2; WO1999055303A1; WO1999061055A1; WO2 IBM Patent Data
biological_use Phytoncide IBScreen Bioactives IBScreen Bioactives
mechanism Potent inhibitors of transcription factor NF-kappaB IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 700 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 700 0.51 Functional ≤ 10μM

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