ID: ALA5291047

Max Phase: Preclinical

Molecular Formula: C40H40O20

Molecular Weight: 840.74

Associated Items:

Representations

Canonical SMILES:  COCCOCOc1c(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/C40H40O20/c1-19(41)52-28-15-30(53-20(2)42)29-17-36(37(59-31(29)16-28)26-11-34(56-23(5)45)39(58-25(7)47)35(12-26)57-24(6)46)60-40(48)27-13-32(54-21(3)43)38(33(14-27)55-22(4)44)51-18-50-10-9-49-8/h11-16,36-37H,9-10,17-18H2,1-8H3/t36-,37-/m1/s1

Standard InChI Key:  MGVMVJJGEAFVES-FZNHDDJXSA-N

Associated Targets(Human)

Stimulator of interferon genes protein 1885 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

THP-1 11052 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 840.74Molecular Weight (Monoisotopic): 840.2113AlogP: 4.06#Rotatable Bonds: 16
Polar Surface Area: 247.32Molecular Species: NEUTRALHBA: 20HBD: 0
#RO5 Violations: 2HBA (Lipinski): 20HBD (Lipinski): 0#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 2.61CX LogD: 2.61
Aromatic Rings: 3Heavy Atoms: 60QED Weighted: 0.09Np Likeness Score: 0.69

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