UCSF

ZINC05842416

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 17th, 2006 21 No

Popular Name: scutellarein scutellarein

Find On: PubMed — Wikipedia — Google

CAS Numbers: 529-53-3 , [529-53-3]

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) 2.20 0.17 -23.17 4 6 0 111 286.239 1 ↓
Hi High (pH 8-9.5) 2.20 0.76 -57.58 3 6 -1 114 285.231 1 ↓
Hi High (pH 8-9.5) 2.20 0.98 -57.28 3 6 -1 114 285.231 1 ↓

Vendor Notes

Note Type Comments Provided By
M.P. 330 C Indofine
MP 330o C Indofine
UniProt Database Links UBGAT_SCUBA ChEBI
Target Vascular endothelial growth factor A(P15692) Herbal Ingredients Targets

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMY1-2-E Salivary Alpha-amylase (cluster #2 Of 2), Eukaryotic Eukaryotes 9640 0.33 Binding ≤ 10μM
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 1640 0.39 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 220 0.44 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMY1_HUMAN P04745 Salivary Alpha-amylase, Human 9640 0.33 Binding ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 1640 0.39 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 220 0.44 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Digestion of dietary carbohydrate
Endogenous sterols
PPARA activates gene expression
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

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

No pre-computed analogs available. Try a structural similarity search.