UCSF

ZINC43910600

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 20th, 2010 22 No

Popular Name: 3,12-Epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin, 10-ethoxydecahydro-3,6,9-trimethyl-; 3,12-Epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin, 10-ethoxydecahydro-3,6,9-trimethyl-, (3R-(3-alpha,5a-beta,6-beta,8a-beta,9-alpha,10-alpha,12-beta,12aR*))-, mixt. with (3R 3,12-Epoxy-12H-pyrano(4,3-j)-1,2…

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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) 3.77 6.31 -4.59 0 5 0 46 312.406 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 24 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 24 0.48 Functional ≤ 10μM

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