2''-epifraxamoside

ID: ALA572017

PubChem CID: 16750858

Max Phase: Preclinical

Molecular Formula: C24H28O13

Molecular Weight: 524.48

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2'-Epifraxamoside | CHEMBL572017|2'-Epifraxamoside|BDBM50378457

Canonical SMILES:  C/C=C1/[C@H]2OC=C(C(=O)O)[C@H]1CC(=O)OC[C@H](c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C24H28O13/c1-2-11-12-6-18(27)34-8-16(10-3-4-14(25)15(26)5-10)33-9-17-19(28)20(29)21(30)24(36-17)37-23(11)35-7-13(12)22(31)32/h2-5,7,12,16-17,19-21,23-26,28-30H,6,8-9H2,1H3,(H,31,32)/b11-2+/t12-,16+,17+,19+,20-,21+,23-,24-/m0/s1

Standard InChI Key:  HYGUFHOLLCKYHM-BASFMAEZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA572017

   2'-Epifraxamoside

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 524.48

Molecular Weight (Monoisotopic): 524.1530

AlogP: -0.19

#Rotatable Bonds: 2

Polar Surface Area: 201.67

Molecular Species: ACID

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.87

CX Basic pKa: ┄

CX LogP: -0.03

CX LogD: -3.26

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: 1.86

References

1. Arai MA, Masada A, Ohtsuka T, Kageyama R, Ishibashi M..  (2009)  The first Hes1 dimer inhibitors from natural products.,  19  (19): [PMID:19716294] [10.1016/j.bmcl.2009.07.146]

Source

Source(1):

• Scientific Literature