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

ID: ALA5271854

Chembl Id: CHEMBL5271854

Max Phase: Preclinical

Molecular Formula: C41H40O21

Molecular Weight: 868.75

Names and Identifiers

Canonical SMILES:  CCOC(=O)OC(C)Oc1c(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/C41H40O21/c1-10-51-41(50)60-25(9)59-39-34(56-22(6)46)13-27(14-35(39)57-23(7)47)40(49)62-36-17-29-30(53-19(3)43)15-28(52-18(2)42)16-31(29)61-37(36)26-11-32(54-20(4)44)38(58-24(8)48)33(12-26)55-21(5)45/h11-16,25,36-37H,10,17H2,1-9H3/t25?,36-,37-/m1/s1

Standard InChI Key:  COEWGORLQANZDP-XEXNVXCWSA-N

Alternative Forms

1. Parent:

   

   ALA5271854

   ---

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: 3.66

CX LogD: 3.66

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.12

Np Likeness Score: 0.77

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