UCSF

ZINC02566088

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 26 Yes

Popular Name: EUPATORIN-5-METHYL ETHER EUPATORIN-5-METHYL ETHER

Find On: PubMed — Wikipedia — Google

CAS Number: 21764-09-0

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) 2.88 5.73 -14.32 1 7 0 87 358.346 5 ↓

Vendor Notes

Note Type Comments Provided By
M.P. 172-179 C Indofine
MP 172-179o C Indofine
M.P. 174-176 C Indofine
MP 174-176o C Indofine
SOLUBILITY Soluble in THF Indofine
APPEARANCE Yellow powder Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A1-1-E Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 630 0.33 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 670 0.33 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 630 0.33 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 670 0.33 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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% )