3-O-Methyl-5alpha-oleandrigenin

ID: ALA4473157

Chembl Id: CHEMBL4473157

PubChem CID: 132582188

Max Phase: Preclinical

Molecular Formula: C26H38O6

Molecular Weight: 446.58

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[C@]32O)C1

Standard InChI:  InChI=1S/C26H38O6/c1-15(27)32-21-13-26(29)20-6-5-17-12-18(30-4)7-9-24(17,2)19(20)8-10-25(26,3)23(21)16-11-22(28)31-14-16/h11,17-21,23,29H,5-10,12-14H2,1-4H3/t17-,18-,19-,20+,21-,23-,24-,25+,26-/m0/s1

Standard InChI Key:  PSTMVALPBCTGDI-DQSREXPISA-N

Alternative Forms

1. Parent:

   

   ALA4473157

   ---

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: 446.58

Molecular Weight (Monoisotopic): 446.2668

AlogP: 3.80

#Rotatable Bonds: 3

Polar Surface Area: 82.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.52

CX Basic pKa: ┄

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: 2.97

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