Mannan

ID: ALA5093201

Cas Number: 9036-88-8

PubChem CID: 25147451

Product Number: M121127, Order Now?

Max Phase: Preclinical

Molecular Formula: C24H42O21

Molecular Weight: 666.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[C@@H]4[C@H](O)[C@H](O)[C@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17-,18+,19-,20-,21-,22+,23+,24+/m1/s1

Standard InChI Key:  LUEWUZLMQUOBSB-GFVSVBBRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5093201

   Mannan from Saccharomyces cerevisiae

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 666.58

Molecular Weight (Monoisotopic): 666.2219

AlogP: -9.75

#Rotatable Bonds: 10

Polar Surface Area: 347.83

Molecular Species: NEUTRAL

HBA: 21

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.35

CX Basic pKa: ┄

CX LogP: -8.25

CX LogD: -8.25

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.10

Np Likeness Score: 1.23

References

1. Chakroun K, Taouai M, Porkolab V, Luczkowiak J, Sommer R, Cheneau C, Mathiron D, Ben Maaouia MA, Pilard S, Abidi R, Mullié C, Fieschi F, Cragg PJ, Halary F, Delgado R, Benazza M..  (2021)  Low-Valent Calix[4]arene Glycoconjugates Based on Hydroxamic Acid Bearing Linkers as Potent Inhibitors in a Model of Ebola Virus Cis-Infection and HCMV-gB-Recombinant Glycoprotein Interaction with MDDC Cells by Blocking DC-SIGN.,  64  (19.0): [PMID:34524803] [10.1021/acs.jmedchem.1c00818]

Source

Source(1):

• Scientific Literature