UCSF

ZINC04098644

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 20 No

Popular Name: ALOE-EMODIN ALOE-EMODIN

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CAS Numbers: 481-72-1 , [481-72-1]

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) 2.42 1.23 -12.42 3 5 0 95 270.24 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 223-224°C Indofine
Purity 97% Fluorochem
biological_use Antibacterial IBScreen Bioactives
Target Antifection Selleck Chemicals
biological_use Antileukaemic IBScreen Bioactives
biological_use Antimicrobial IBScreen Bioactives
biological_use Antimutagenic IBScreen Bioactives
biological_use Antiseptic IBScreen Bioactives
biological_use Antitumor IBScreen Bioactives IBScreen Bioactives
mechanism Apoptosis inducer IBScreen Bioactives IBScreen Bioactives
Target Apoptosis regulator Bcl-2(P10415)&Glutathione S-transferase P(P09211)&G1/S-specific cyclin-D3(P30281)&Cyclin-A2(P20248)&Probable E3 ubiquitin-protein ligase HERC5(Q9UII4)&Aryl hydrocarbon receptor(P35869)&Cytochrome P450 1A1(P04798)&Poly(ADP-ribose) glyco Herbal Ingredients Targets
mechanism Caspase-3 activator IBScreen Bioactives
mechanism Caspase-8 activator IBScreen Bioactives
mechanism Caspase-9 activator IBScreen Bioactives
biological_use Cathartic IBScreen Bioactives
Target Others Selleck Chemicals
mechanism Protein kinase C (PKC) inhibitor IBScreen Bioactives
SOLUBILITY Soluble in Hexane/ethylacetate Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AL1A7-1-E Aldehyde Dehydrogenase, Cytosolic 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 8700 0.35 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 10000 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AL1A7_RAT P13601 Aldehyde Dehydrogenase, Cytosolic 1, Rat 6000 0.37 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 8700 0.35 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 10000 0.35 Functional ≤ 10μM

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