Epihippuristanol 3,11-dione

ID: ALA1221464

Chembl Id: CHEMBL1221464

PubChem CID: 49864296

Max Phase: Preclinical

Molecular Formula: C28H42O5

Molecular Weight: 458.64

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Epihippuristanol 3,11-Dione | Epihippuristanol 3,11-Dione|CHEMBL1221464|WLRBBKMWBNEBAR-RHEOOMQSSA-N|BDBM50482564

Canonical SMILES:  C[C@H]1C[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@H]5C(=O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C

Standard InChI:  InChI=1S/C28H42O5/c1-15-13-28(33-24(15,2)3)27(6,31)23-21(32-28)12-19-18-8-7-16-11-17(29)9-10-25(16,4)22(18)20(30)14-26(19,23)5/h15-16,18-19,21-23,31H,7-14H2,1-6H3/t15-,16-,18-,19-,21-,22+,23-,25-,26-,27+,28-/m0/s1

Standard InChI Key:  WLRBBKMWBNEBAR-RHEOOMQSSA-N

Alternative Forms

  1. Parent:

Associated Targets(non-human)

Eif4a1 Eukaryotic initiation factor 4A-I (29 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 458.64Molecular Weight (Monoisotopic): 458.3032AlogP: 4.68#Rotatable Bonds:
Polar Surface Area: 72.83Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 12.85CX Basic pKa: CX LogP: 3.87CX LogD: 3.87
Aromatic Rings: Heavy Atoms: 33QED Weighted: 0.57Np Likeness Score: 2.96

References

1. Bordeleau ME, Mori A, Oberer M, Lindqvist L, Chard LS, Higa T, Belsham GJ, Wagner G, Tanaka J, Pelletier J..  (2006)  Functional characterization of IRESes by an inhibitor of the RNA helicase eIF4A.,  (4): [PMID:16532013] [10.1038/nchembio776]

Source