UCSF

ZINC04098322

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 22 Yes

Popular Name: HOMOERIODICTYOL HOMOERIODICTYOL

Find On: PubMed — Wikipedia — Google

CAS Numbers: 446-71-9 , 520-33-2 , [520-33-2]

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) 1.94 0.86 -11.79 3 6 0 96 302.282 2 ↓
Hi High (pH 8-9.5) 1.94 1.86 -52.01 2 6 -1 99 301.274 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 223-225o C Indofine
M.P. 225 C (dec) Indofine
M.P. 225-227 C (dec) Indofine
MP 225-227o C Indofine
PUBCHEM_PATENT_ID EP0742012A2; US4105675 IBM Patent Data
SOLUBILITY Merck Index 12, 4773 Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1716 0.37 Binding ≤ 10μM
CP1B1-1-E Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic Eukaryotes 240 0.42 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 1716 0.37 Binding ≤ 10μM
CP1B1_HUMAN Q16678 Cytochrome P450 1B1, Human 240 0.42 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)

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