5-((2R,3R)-5,7-diacetoxy-3-((3,5-diacetoxy-4-(ethoxymethoxy)benzoyl)oxy)chroman-2-yl)benzene-1,2,3-triyl triacetate

ID: ALA5270021

Chembl Id: CHEMBL5270021

Max Phase: Preclinical

Molecular Formula: C39H38O19

Molecular Weight: 810.71

Names and Identifiers

Canonical SMILES:  CCOCOc1c(OC(C)=O)cc(C(=O)O[C@@H]2Cc3c(OC(C)=O)cc(OC(C)=O)cc3O[C@@H]2c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O

Standard InChI:  InChI=1S/C39H38O19/c1-9-48-17-49-37-31(52-20(4)42)12-26(13-32(37)53-21(5)43)39(47)58-35-16-28-29(51-19(3)41)14-27(50-18(2)40)15-30(28)57-36(35)25-10-33(54-22(6)44)38(56-24(8)46)34(11-25)55-23(7)45/h10-15,35-36H,9,16-17H2,1-8H3/t35-,36-/m1/s1

Standard InChI Key:  NJKWFYIKFNENDS-LQFQNGICSA-N

Alternative Forms

1. Parent:

   

   ALA5270021

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 810.71

Molecular Weight (Monoisotopic): 810.2007

AlogP: 4.44

#Rotatable Bonds: 14

Polar Surface Area: 238.09

Molecular Species: NEUTRAL

HBA: 19

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.09

Np Likeness Score: 0.76

References

1. Lee H, Jeong JH, Lee T, Chong Y, Choo H, Lee S..  (2023)  Identification of (-)-Epigallocateshin gallate derivatives promoting innate immune activation via 2',3'-cyclic GMP-AMP-stimulator of interferon genes pathway.,  90  [PMID:37182610] [10.1016/j.bmcl.2023.129325]

Source

Source(1):

• Scientific Literature