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

ID: ALA5267822

Chembl Id: CHEMBL5267822

Max Phase: Preclinical

Molecular Formula: C37H34O18

Molecular Weight: 766.66

Names and Identifiers

Canonical SMILES:  COc1c(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/C37H34O18/c1-16(38)47-25-13-27(48-17(2)39)26-15-33(55-37(45)24-11-29(49-18(3)40)35(46-8)30(12-24)50-19(4)41)34(54-28(26)14-25)23-9-31(51-20(5)42)36(53-22(7)44)32(10-23)52-21(6)43/h9-14,33-34H,15H2,1-8H3/t33-,34-/m1/s1

Standard InChI Key:  DCVFODDIUKXPKL-KKLWWLSJSA-N

Alternative Forms

1. Parent:

   

   ALA5267822

   ---

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: 766.66

Molecular Weight (Monoisotopic): 766.1745

AlogP: 4.07

#Rotatable Bonds: 11

Polar Surface Area: 228.86

Molecular Species: NEUTRAL

HBA: 18

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.20

Np Likeness Score: 0.85

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