ID: ALA4861935

Max Phase: Preclinical

Molecular Formula: C82H54O53

Molecular Weight: 1887.28

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c(O)c3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(Oc2c(O)c(O)c(O)c3c2C(=O)O[C@H]2[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@H]4[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)O[C@@H]2COC(=O)c2cc(O)c(O)c(O)c2-3)c1

Standard InChI:  InChI=1S/C82H54O53/c83-21-1-13(2-22(84)43(21)92)71(113)134-81-70-68(131-76(118)18-8-27(89)46(95)52(101)34(18)36-20(78(120)133-70)10-29(91)48(97)54(36)103)65-32(127-81)12-124-74(116)16-6-25(87)50(99)56(105)38(16)40-42(80(122)129-65)66(63(112)62(111)58(40)107)125-30-4-14(3-23(85)44(30)93)72(114)135-82-69-67(130-75(117)17-7-26(88)45(94)51(100)33(17)35-19(77(119)132-69)9-28(90)47(96)53(35)102)64-31(126-82)11-123-73(115)15-5-24(86)49(98)55(104)37(15)39-41(79(121)128-64)59(108)61(110)60(109)57(39)106/h1-10,31-32,64-65,67-70,81-112H,11-12H2/t31-,32-,64-,65-,67+,68+,69-,70-,81-,82+/m1/s1

Standard InChI Key:  VLHLOZGEBKKWRK-MEUGXCRZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1887.28

Molecular Weight (Monoisotopic): 1886.1530

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Lee JH, Park M, Jung K, Hong G, Lee HL, Kim DW, Kim CE, Kang KS..  (2021)  Identification of gallic acid as a active ingredient of Syzygium aromaticum against tacrolimus-induced damage in renal epithelial LLC-PK1 cells and rat kidney.,  41  [PMID:33838305] [10.1016/j.bmcl.2021.128012]

Source

Source(1):

• Scientific Literature