(E)-2',3,4,5'-Tetrahydroxystilbene

ID: ALA1817807

PubChem CID: 56681827

Max Phase: Preclinical

Molecular Formula: C14H12O4

Molecular Weight: 244.25

Molecule Type: Small molecule

Names and Identifiers

Synonyms: (E)-2',3,4,5'-Tetrahydroxystilbene | CHEMBL1817807|(E)-2',3,4,5'-Tetrahydroxystilbene|trans-2,3',4',5-tetrahydroxystilbene

Canonical SMILES:  Oc1ccc(O)c(/C=C/c2ccc(O)c(O)c2)c1

Standard InChI:  InChI=1S/C14H12O4/c15-11-4-6-12(16)10(8-11)3-1-9-2-5-13(17)14(18)7-9/h1-8,15-18H/b3-1+

Standard InChI Key:  COQQOQJEIYYLCB-HNQUOIGGSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.1273    1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    1.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9770    1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    1.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9832    2.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9873    1.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    3.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7046    1.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6973    3.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  2  0
  6  8  1  0
  7  2  1  0
  8  3  2  0
  9  3  1  0
 10 13  2  0
 11  7  1  0
 12  7  2  0
 13 12  1  0
 14 11  2  0
  6  4  2  0
 14 10  1  0
  9 15  1  0
  2  1  2  0
  6 16  1  0
  3  1  1  0
 13 17  1  0
  4  5  1  0
 10 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1817807

   (E)-2',3,4,5'-Tetrahydroxystilbene

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: 244.25

Molecular Weight (Monoisotopic): 244.0736

AlogP: 2.68

#Rotatable Bonds: 2

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.64

CX Basic pKa: ┄

CX LogP: 3.10

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.37

Np Likeness Score: 1.04

References

1. Albert S, Horbach R, Deising HB, Siewert B, Csuk R..  (2011)  Synthesis and antimicrobial activity of (E) stilbene derivatives.,  19  (17): [PMID:21803587] [10.1016/j.bmc.2011.07.015]

Source

Source(1):

• Scientific Literature