UCSF

ZINC04214775

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 30 Yes

Popular Name: aloin aloin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1415-73-2 , 28371-16-6 , [1415-73-2] , [28371-16-6]

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) 0.18 -7.66 -19.71 7 9 0 168 418.398 3 ↓
Ref Reference (pH 7) 0.18 -7.69 -19.21 7 9 0 168 418.398 3 ↓
Hi High (pH 8-9.5) 0.18 -6.67 -69.21 6 9 -1 171 417.39 3 ↓
Hi High (pH 8-9.5) 0.18 -6.67 -74.06 6 9 -1 171 417.39 3 ↓
Hi High (pH 8-9.5) 0.18 -5.94 -162.03 5 9 -2 174 416.382 3 ↓
Hi High (pH 8-9.5) 0.18 -6.7 -71.53 6 9 -1 171 417.39 3 ↓
Hi High (pH 8-9.5) 0.18 -6.7 -71.2 6 9 -1 171 417.39 3 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 1.756 Bitter DB
mechanism Increase prostaglandin synthesis IBScreen Bioactives
biological_use Laxative IBScreen Bioactives
mechanism Na+, K(+)-adenosine triphosphatase (ATPase) inhibitor IBScreen Bioactives IBScreen Bioactives
UniProt Database Links OKS_ALOAR; PCS_ALOAR; PKS3_ALOAR; PKS4_ALOAR; PKS5_ALOAR ChEBI
Target Others Selleck Chemicals
biological_use Purgative IBScreen Bioactives IBScreen Bioactives
Reactome Database Links REACT_15538; REACT_163726; REACT_22239; REACT_22289 ChEBI
Target Tyrosinase Selleck Chemicals
PUBCHEM_PATENT_ID US5652265 IBM Patent Data

Activity (Go SEA)

Direct Reactome Annotations (via ChEBI)

Description Species
Class C/3 (Metabotropic glutamate/pheromone receptors)
G alpha (i) signalling events

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