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

ID: ALA5270029

Chembl Id: CHEMBL5270029

Max Phase: Preclinical

Molecular Formula: C41H40O21

Molecular Weight: 868.75

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(OCOC(=O)OC(C)C)c(OC(C)=O)c1)C2

Standard InChI:  InChI=1S/C41H40O21/c1-18(2)53-41(50)52-17-51-38-32(56-21(5)44)12-27(13-33(38)57-22(6)45)40(49)62-36-16-29-30(55-20(4)43)14-28(54-19(3)42)15-31(29)61-37(36)26-10-34(58-23(7)46)39(60-25(9)48)35(11-26)59-24(8)47/h10-15,18,36-37H,16-17H2,1-9H3/t36-,37-/m1/s1

Standard InChI Key:  HOTLBMHCNGLLNV-FZNHDDJXSA-N

Alternative Forms

1. Parent:

   

   ALA5270029

   ---

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: 868.75

Molecular Weight (Monoisotopic): 868.2062

AlogP: 4.96

#Rotatable Bonds: 14

Polar Surface Area: 264.39

Molecular Species: NEUTRAL

HBA: 21

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 21

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.12

Np Likeness Score: 0.71

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