UCSF

ZINC00526257

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 13 No

Popular Name: Juglone Juglone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 481-39-0 , [481-39-0]

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) 1.40 3.54 -8.75 1 3 0 54 174.155 0 ↓
Hi High (pH 8-9.5) 1.40 4.54 -46.63 0 3 -1 57 173.147 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 161 - 163 Acros Organics
MP 161-163 °C(lit.) Indofine
Melting_Point 161-163? Alfa-Aesar
Melting_Point 161-163° Alfa-Aesar
Therapy antineoplastic, antifungal SMDC MicroSource
Patent Database Links EP1800666; EP1870105; US2006264359; US2007238697; US2007264369; WO2006121518; WO2007130777 ChEBI
UniProt Database Links ESS1_YEAST; FOXO_CAEEL; PIN1_DIGLA; PIN1_MALDO; TIR1_ARATH ChEBI
Target Eukaryotic translation initiation factor 6(P56537)&Caspase-3(P42574)&Cellular tumor antigen p53(P04637)&Cyclin-dependent kinase inhibitor 1(P38936)&Fatty acid synthase(P49327)&Apoptosis regulator BAX(Q07812)&Protein kinase C delta type(Q05655)&Protein kin Herbal Ingredients Targets
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H301: Toxic if swallowed; H335: May cause respiratory irritation; H315: Causes skin irritation Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protec Acros Organics
R phrase R25: Toxic if swallowed. Acros Organics
R phrase R25: Toxic if swallowed.; 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
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S28A: After contact with skin, wash immediately with plenty of water.; S37/39: Wear suitable gloves and eye/face protection.; S45: In case of accident or i Acros Organics
Hazard T: Toxic Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 1980 0.61 Binding ≤ 10μM
Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 800 0.66 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 1400 0.63 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 1000 0.65 Binding ≤ 1μM
MPIP2_HUMAN P30305 Dual Specificity Phosphatase Cdc25B, Human 1980 0.61 Binding ≤ 10μM
I23O1_HUMAN P14902 Indoleamine 2,3-dioxygenase, Human 1000 0.65 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1400 0.63 Functional ≤ 10μM
Z80901 Z80901 HaCaT (Keratinocytes) 800 0.66 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin B2 mediated events
Tryptophan catabolism

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