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

ID: ALA5267204

Chembl Id: CHEMBL5267204

Max Phase: Preclinical

Molecular Formula: C39H36O18

Molecular Weight: 792.70

Names and Identifiers

Canonical SMILES:  C=CCOc1c(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/C39H36O18/c1-9-10-48-37-31(51-20(4)42)13-26(14-32(37)52-21(5)43)39(47)57-35-17-28-29(50-19(3)41)15-27(49-18(2)40)16-30(28)56-36(35)25-11-33(53-22(6)44)38(55-24(8)46)34(12-25)54-23(7)45/h9,11-16,35-36H,1,10,17H2,2-8H3/t35-,36-/m1/s1

Standard InChI Key:  JSDOSVKLCFUPTK-LQFQNGICSA-N

Alternative Forms

1. Parent:

   

   ALA5267204

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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: 792.70

Molecular Weight (Monoisotopic): 792.1902

AlogP: 4.63

#Rotatable Bonds: 13

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: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.13

Np Likeness Score: 0.78

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