16beta-Acetoxy-14beta,15beta-epoxy-3beta-methoxy-5alpha-card-20(22)-enolide

ID: ALA4442486

Chembl Id: CHEMBL4442486

PubChem CID: 155515809

Max Phase: Preclinical

Molecular Formula: C26H36O6

Molecular Weight: 444.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@@H](OC(C)=O)[C@H]4O[C@]342)C1

Standard InChI:  InChI=1S/C26H36O6/c1-14(27)31-22-21(15-11-20(28)30-13-15)25(3)10-8-18-19(26(25)23(22)32-26)6-5-16-12-17(29-4)7-9-24(16,18)2/h11,16-19,21-23H,5-10,12-13H2,1-4H3/t16-,17-,18-,19+,21-,22+,23+,24-,25+,26+/m0/s1

Standard InChI Key:  BRPJDFFSMWYTKD-BESXHBAHSA-N

Alternative Forms

1. Parent:

   

   ALA4442486

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 444.57

Molecular Weight (Monoisotopic): 444.2512

AlogP: 3.82

#Rotatable Bonds: 3

Polar Surface Area: 74.36

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.49

CX Basic pKa: ┄

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: 3.03

References

1. Michalak K, Rárová L, Kubala M, Čechová P, Strnad M, Wicha J..  (2019)  Synthesis and evaluation of cytotoxic and Na⁺/K⁺-ATP-ase inhibitory activity of selected 5α-oleandrigenin derivatives.,  180  [PMID:31325787] [10.1016/j.ejmech.2019.07.028]

Source

Source(1):

• Scientific Literature