Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 19 Yes

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) 2.61 7.46 -12.15 0 4 0 51 248.241 0

Vendor Notes

Note Type Comments Provided By
biological_source Isol. from the yeast Candida lipolytica grown in the presence of L-Trytophan. Also from Couroupita guianensis (Lecythidaceae), Isatis indigotica and Polygonum tiucforum ZereneX Building Blocks
Purity 95% Fluorochem
biological_use Active against Helicobacter pylori IBScreen Bioactives
mechanism AhR-Agonist IBScreen Bioactives
biological_use Antifungal and antimicrobial agent showing specific activity against dermatophytes IBScreen Bioactives IBScreen Bioactives
Target NF-kappa-B inhibitor alpha(P25963)&Transcription factor p65(Q04206)&Transcription factor AP-1(P05412) Herbal Ingredients Targets

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 64 0.53 Binding ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 9000 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 64 0.53 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 64 0.53 Binding ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 9000 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nicotinamide salvaging
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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