6,6',6'',6''',7,7',7'',7'''-octahydroxy-2H,2'H,2''H,2'''H-[5,5':8',5'':8'',5'''-quaterchromene]-2,2',2'',2'''-tetraone

ID: ALA5279269

Max Phase: Preclinical

Molecular Formula: C36H18O16

Molecular Weight: 706.52

Names and Identifiers

Canonical SMILES:  O=c1ccc2c(-c3c(O)c(O)c(-c4c(O)c(O)c(-c5c(O)c(O)cc6oc(=O)ccc56)c5oc(=O)ccc45)c4oc(=O)ccc34)c(O)c(O)cc2o1

Standard InChI:  InChI=1S/C36H18O16/c37-15-9-17-11(1-5-19(39)49-17)23(29(15)43)25-13-3-7-21(41)51-35(13)28(34(48)31(25)45)26-14-4-8-22(42)52-36(14)27(33(47)32(26)46)24-12-2-6-20(40)50-18(12)10-16(38)30(24)44/h1-10,37-38,43-48H

Standard InChI Key:  ZICYCXVZMGKFHS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5279269

   ---

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: 706.52

Molecular Weight (Monoisotopic): 706.0595

AlogP: 4.76

#Rotatable Bonds: 3

Polar Surface Area: 282.68

Molecular Species: ACID

HBA: 16

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.28

CX Basic pKa: ┄

CX LogP: 3.73

CX LogD: 1.78

Aromatic Rings: 8

Heavy Atoms: 52

QED Weighted: 0.09

Np Likeness Score: 0.54

References

1. Han Jeong G, Cho JH, Park KI, Kim K, Hoon Kim T..  (2023)  Enzymatic transformation of esculetin as a potent class of α-glucosidase inhibitors.,  88  [PMID:37088219] [10.1016/j.bmcl.2023.129302]

Source

Source(1):

• Scientific Literature