UCSF

ZINC00001412

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 25 Yes

Popular Name: Eupatorin Eupatorin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 855-96-9 , [855-96-9]

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 3.67 -14.22 2 7 0 98 344.319 4 ↓
Hi High (pH 8-9.5) 2.61 4.72 -61.29 1 7 -1 101 343.311 4 ↓

Vendor Notes

Note Type Comments Provided By
MP 188.3-192.3o C Indofine
Melting_Point 190-192? Alfa-Aesar
Melting_Point 190-192° Alfa-Aesar
M.P. 194-196 C Indofine
Therapy emetic SMDC MicroSource
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 210 0.37 ADME/T ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 35 0.42 ADME/T ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 7000 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 7000 0.29 Functional ≤ 10μM
CP1A1_HUMAN P04798 Cytochrome P450 1A1, Human 210 0.37 ADME/T ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 35 0.42 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% )