Ent-16-alpha-hydroxy-15-beta-((4-methoxybenzoyl)oxy)methylbeyeran-19-oic acid

ID: ALA4864335

PubChem CID: 164624934

Max Phase: Preclinical

Molecular Formula: C29H40O6

Molecular Weight: 484.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)OC[C@@H]2[C@@H](O)[C@@]3(C)CC[C@H]4[C@]5(C)CCC[C@@](C)(C(=O)O)[C@H]5CC[C@@]24C3)cc1

Standard InChI:  InChI=1S/C29H40O6/c1-26-14-10-22-27(2)12-5-13-28(3,25(32)33)21(27)11-15-29(22,17-26)20(23(26)30)16-35-24(31)18-6-8-19(34-4)9-7-18/h6-9,20-23,30H,5,10-17H2,1-4H3,(H,32,33)/t20-,21+,22+,23-,26+,27-,28-,29-/m1/s1

Standard InChI Key:  RVBTUHRVXDHJTP-GKGCAFNRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4864335

   ---

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: 484.63

Molecular Weight (Monoisotopic): 484.2825

AlogP: 5.33

#Rotatable Bonds: 5

Polar Surface Area: 93.06

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.58

CX Basic pKa: ┄

CX LogP: 5.25

CX LogD: 2.50

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.55

Np Likeness Score: 1.70

References

1. Zhang H, Liu B, Xu G, Xu C, Ou E, Liu J, Sun X, Zhao Y..  (2021)  Synthesis and in vivo screening of isosteviol derivatives as new cardioprotective agents.,  219  [PMID:33862515] [10.1016/j.ejmech.2021.113396]

Source

Source(1):

• Scientific Literature