UCSF

ZINC03881797

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 25 No

Popular Name: Andrographolide Andrographolide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 5508-58-7 , CAS# 5508-58-7 , [5508-58-7]

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) 1.05 2.57 -13.85 3 5 0 87 350.455 3 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 3.576 Bitter DB
mechanism . ZereneX Building Blocks
M.P 225-226 C Indofine Natural Products
M.P 229-232 °C Indofine Natural Products
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
mechanism Activator of alpha-1A-adrenoceptor IBScreen Bioactives IBScreen Bioactives
Target Canalicular multispecific organic anion transporter 1(Q92887)&DNA nucleotidylexotransferase(P04053)&Trefoil factor 1(P04155)&Tumor necrosis factor(P01375)&Interleukin-4(P05112)&Cytochrome P450 3A4(P08684)&Cytochrome P450 1A2(P05177)&72 kDa type IV collage Herbal Ingredients Targets
biological_use Cardioprotective IBScreen Bioactives
biological_source Constit. of Andrographis paniculata ZereneX Building Blocks
biological_use Hepatoprotective IBScreen Bioactives IBScreen Bioactives
Warnings IRRITANT Matrix Scientific
Target NF-¦ĘB Selleck Chemicals
Target Others Selleck Chemicals
SOLUBILITY Paniculata leaves Indofine Natural Products
mechanism Prevents oxygen radical production by human neutrophils IBScreen Bioactives
Reactome Database Links REACT_15538; REACT_163726; REACT_22239; REACT_22289 ChEBI
biological_use Shown to be effective against certain cancers and is an effective purgative IBScreen Bioactives
mechanism Suppressor of the expression of inducible nitric oxide synthase IBScreen Bioactives
APPEARANCE Terepenoid Lactone from Andrographis Indofine Natural Products

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80548-4-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other Other 6690 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 6690 0.29 Functional ≤ 10μM

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% )