UCSF

ZINC00338122

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 25 No

Popular Name: Jatrorrhizine Jatrorrhizine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3621-38-3 , 6681-15-8 , 960383-96-4 , [3621-38-3] , [6681-15-8] , [960383-96-4]

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) -0.35 7.18 -33.58 1 5 1 52 338.383 3 ↓

Vendor Notes

Note Type Comments Provided By
Target Transcription factor AP-1(P05412)&3-hydroxy-3-methylglutaryl-coenzyme A reductase(P04035)&Transcription factor p65(Q04206) Herbal Ingredients Targets

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2100 0.32 ADME/T ≤ 10μM
Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 3150 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 3150 0.31 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 2100 0.32 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Xenobiotics

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