Epihippuristanol 3,11-diacetate

ID: ALA1221461

Chembl Id: CHEMBL1221461

PubChem CID: 10530631

Max Phase: Preclinical

Molecular Formula: C32H50O7

Molecular Weight: 546.75

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Epihippuristanol 3,11-Diacetate | CHEMBL1221461|Epihippuristanol 3,11-Diacetate|BDBM50482561

Canonical SMILES:  CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](OC(C)=O)C[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(C[C@H](C)C(C)(C)O4)[C@](C)(O)[C@@H]32)C1

Standard InChI:  InChI=1S/C32H50O7/c1-17-15-32(39-28(17,4)5)31(8,35)27-24(38-32)14-23-22-10-9-20-13-21(36-18(2)33)11-12-29(20,6)26(22)25(37-19(3)34)16-30(23,27)7/h17,20-27,35H,9-16H2,1-8H3/t17-,20-,21+,22-,23-,24-,25-,26+,27-,29-,30-,31+,32-/m0/s1

Standard InChI Key:  HARCSUAWZPMYFG-IXKUNMSQSA-N

Alternative Forms

1. Parent:

   

   ALA1221461

   Epihippuristanol 3,11-Diacetate

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 546.75

Molecular Weight (Monoisotopic): 546.3557

AlogP: 5.41

#Rotatable Bonds: 2

Polar Surface Area: 91.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.86

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: ┄

Heavy Atoms: 39

QED Weighted: 0.46

Np Likeness Score: 2.85

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.,  2  (4): [PMID:16532013] [10.1038/nchembio776]

Source

Source(1):

• Scientific Literature