UCSF

ZINC03874317

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 23 No

Popular Name: Myricetin Myricetin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 529-44-2 , [529-44-2]

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) 1.39 -5.05 -14 6 8 0 152 318.237 1 ↓
Mid Mid (pH 6-8) 1.65 -4.78 -43.31 5 8 -1 154 317.229 1 ↓

Vendor Notes

Note Type Comments Provided By
biological_source Isol. from the bark of Myrica rubra and Myrica nagi; widespread in the plant world, occurring in seeds, flowers and stems, often as glycosides ZereneX Building Blocks
ALOGPS_SOLUBILITY 3.01e-01 g/l DrugBank-experimental
M.P. 351 C Indofine
MP 351o C Indofine
MP 360 TCI
Purity 95% Fluorochem
Mp [°C] >300 Acros Organics
M.P. >350 C (dec) Indofine
MP >350o C (d) Indofine
biological_use Antibacterial IBScreen Bioactives
Therapy antiHIV, topoisomerase II inhibitor SMDC MicroSource
biological_use Antioxidant IBScreen Bioactives
biological_use Antiviral activity IBScreen Bioactives
UniProt Database Links AOXA_RAT; F3ST_FLACH; FAOMT_VITVI; FOMT2_WHEAT; MOMT_CATRO; OMT15_ORYSJ; OMT17_ORYSJ; OMT1_ARATH ChEBI
biological_use Bioflavonoid IBScreen Bioactives IBScreen Bioactives
Patent Database Links EP1808169; EP1847265; EP1915986; EP1925311; EP1932517; US2006135585; US2007202195; WO2007103555; WO2007109802; WO2007120897; WO2007131767 ChEBI
Target Eukaryotic translation initiation factor 4E(P06730)&Heparin-binding growth factor 2(P09038) Herbal Ingredients Targets
APPEARANCE Greenish powder Indofine
mechanism Novel natural inhibitor of neoplastic cell transformation and MEK1 IBScreen Bioactives
Target NULL Selleck Chemicals
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
biological_use Shows anti-HIV activity IBScreen Bioactives
SOLUBILITY Soluble in Alcohols; Hygroscopic Indofine
Target Vascular endothelial growth factor A(P15692)&Hypoxia-inducible factor 1-alpha(Q16665)&Estrogen receptor(P03372)&Canalicular multispecific organic anion transporter 1(Q92887)&Nuclear receptor subfamily 1 group I member 2(O75469)&Cytosolic phospholipase A2( Herbal Ingredients Targets

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.30 Binding ≤ 10μM
INSR-1-E Insulin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.34 Binding ≤ 10μM
KD4DL-1-E Lysine-specific Demethylase 4D-like (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.34 Binding ≤ 10μM
LGUL-2-E Glyoxalase I (cluster #2 Of 2), Eukaryotic Eukaryotes 560 0.38 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2400 0.34 Binding ≤ 10μM
MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.35 Binding ≤ 10μM
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.39 Binding ≤ 10μM
Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.35 Binding ≤ 10μM
XDH-2-E Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic Eukaryotes 2380 0.34 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 370 0.39 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 27 0.46 ADME/T ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 6310 0.32 Functional ≤ 10μM
FPS-1-V Tyrosine-protein Kinase Transforming Protein FPS (cluster #1 Of 1), Viral Viruses 1800 0.35 Binding ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 7600 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q965D5_PLAFA Q965D5 Enoyl-acyl-carrier Protein Reductase, Plafa 400 0.39 Binding ≤ 1μM
LGUL_HUMAN Q04760 Glyoxalase I, Human 560 0.38 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 600 0.38 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 10000 0.30 Binding ≤ 10μM
Q965D5_PLAFA Q965D5 Enoyl-acyl-carrier Protein Reductase, Plafa 400 0.39 Binding ≤ 10μM
Q965D7_PLAFA Q965D7 Fatty Acid Synthase, Plafa 2000 0.35 Binding ≤ 10μM
LGUL_HUMAN Q04760 Glyoxalase I, Human 560 0.38 Binding ≤ 10μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 2000 0.35 Binding ≤ 10μM
INSR_HUMAN P06213 Insulin Receptor, Human 2600 0.34 Binding ≤ 10μM
KD4DL_HUMAN B2RXH2 Lysine-specific Demethylase 4D-like, Human 3000 0.34 Binding ≤ 10μM
MRP1_HUMAN P33527 Multidrug Resistance-associated Protein 1, Human 2400 0.34 Binding ≤ 10μM
MYLK_HUMAN Q15746 Myosin Light Chain Kinase, Smooth Muscle, Human 1700 0.35 Binding ≤ 10μM
FPS_FUJSV P00530 Tyrosine-protein Kinase Transforming Protein FPS, Fujsv 1800 0.35 Binding ≤ 10μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 2380 0.34 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 6309.57344 0.32 Functional ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 370 0.39 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 27 0.46 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ABC-family proteins mediated transport
Cobalamin (Cbl, vitamin B12) transport and metabolism
Endogenous sterols
Estrogen biosynthesis
Insulin receptor recycling
IRS activation
PPARA activates gene expression
Purine catabolism
SHC activation
Signal attenuation
Signaling by Insulin receptor
Smooth Muscle Contraction
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Xenobiotics

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