UCSF

ZINC01017610

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 15 Yes

Popular Name: Anthrone Anthrone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 90-44-8 , [90-44-8]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 3.49 1.35 -9.72 0 1 0 17 194.233 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 152 - 157 Acros Organics
Melting_Point 153-160? Alfa-Aesar
Melting_Point 153-160° Alfa-Aesar
Melting_Point 155-158? Alfa-Aesar
Melting_Point 155-158° Alfa-Aesar
MP 156 TCI
BP [°C] 721 Acros Organics
PUBCHEM_PATENT_ID EP0708374A1; EP0708374B1; EP0792257A1; US6018058; WO1996016015A1; WO1996020205A1 IBM Patent Data
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
UniProt Database Links HYPC_ASPFN; PKSL1_ASPPA ChEBI
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P261: Avoid breathing dus Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
Patent Database Links US2001014448; US2003148308; US2004030159; US2005170427; US2005232812; US2006229303; US2006264634; US2008261963; WO2006078317; WO2006113509; WO2008156205 ChEBI
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9BEG3-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9BEG3_BOVIN Q9BEG3 Arachidonate 5-lipoxygenase, Bovin 2000 0.53 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of 5-eicosatetraenoic acids
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Synthesis of Lipoxins (LX)

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

No pre-computed analogs available. Try a structural similarity search.