UCSF

ZINC36113566

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 42 No

Popular Name: (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-4,7-dihydroxy-6-propan (1S,3R,4R,5R,6R,7R)-1-[(4S,5R)-4…

Find On: PubMed — Wikipedia — Google

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) 0.76 11.69 -253.79 2 14 -3 232 591.542 15 ↓
Lo Low (pH 4.5-6) 0.77 10.33 -126.7 3 14 -2 229 592.55 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FDFT-1-E Squalene Synthetase (cluster #1 Of 4), Eukaryotic Eukaryotes 11 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FDFT_RAT Q02769 Squalene Synthetase, Rat 11 0.27 Binding ≤ 1μM
FDFT_RAT Q02769 Squalene Synthetase, Rat 11 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
Cholesterol biosynthesis
PPARA activates gene expression

Rings

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

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