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

ID: ALA5277483

Chembl Id: CHEMBL5277483

Max Phase: Preclinical

Molecular Formula: C43H38O18

Molecular Weight: 842.76

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)[C@H](OC(=O)c1cc(OC(C)=O)c(OCc3ccccc3)c(OC(C)=O)c1)C2

Standard InChI:  InChI=1S/C43H38O18/c1-21(44)53-31-17-33(54-22(2)45)32-19-39(40(60-34(32)18-31)29-13-37(57-25(5)48)42(59-27(7)50)38(14-29)58-26(6)49)61-43(51)30-15-35(55-23(3)46)41(36(16-30)56-24(4)47)52-20-28-11-9-8-10-12-28/h8-18,39-40H,19-20H2,1-7H3/t39-,40-/m1/s1

Standard InChI Key:  OMZSTABGYDVZJQ-XRSDMRJBSA-N

Alternative Forms

1. Parent:

   

   ALA5277483

   ---

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: 842.76

Molecular Weight (Monoisotopic): 842.2058

AlogP: 5.64

#Rotatable Bonds: 13

Polar Surface Area: 228.86

Molecular Species: NEUTRAL

HBA: 18

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.12

Np Likeness Score: 0.65

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