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

ID: ALA5291047

Chembl Id: CHEMBL5291047

Max Phase: Preclinical

Molecular Formula: C40H40O20

Molecular Weight: 840.74

Names and Identifiers

Canonical SMILES:  COCCOCOc1c(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/C40H40O20/c1-19(41)52-28-15-30(53-20(2)42)29-17-36(37(59-31(29)16-28)26-11-34(56-23(5)45)39(58-25(7)47)35(12-26)57-24(6)46)60-40(48)27-13-32(54-21(3)43)38(33(14-27)55-22(4)44)51-18-50-10-9-49-8/h11-16,36-37H,9-10,17-18H2,1-8H3/t36-,37-/m1/s1

Standard InChI Key:  MGVMVJJGEAFVES-FZNHDDJXSA-N

Alternative Forms

1. Parent:

   

   ALA5291047

   ---

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: 840.74

Molecular Weight (Monoisotopic): 840.2113

AlogP: 4.06

#Rotatable Bonds: 16

Polar Surface Area: 247.32

Molecular Species: NEUTRAL

HBA: 20

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 60

QED Weighted: 0.09

Np Likeness Score: 0.69

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