SID11111604

ID: ALA1603409

Cas Number: 106325-86-4

PubChem CID: 6603962

Product Number: C347572, Order Now?

Max Phase: Preclinical

Molecular Formula: C14H12O4

Molecular Weight: 244.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1cc(O)cc(/C=C\c2ccc(O)c(O)c2)c1

Standard InChI:  InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1-

Standard InChI Key:  CDRPUGZCRXZLFL-UPHRSURJSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4785    0.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -1.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -2.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -2.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794   -1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3351   -1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938   -2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496   -1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  2  8  1  0
  3 10  1  0
  4 11  1  0
  5 12  2  0
  5 13  1  0
  5 14  1  0
  6  9  2  0
  6 15  1  0
  6 16  1  0
  7  8  2  0
  7  9  1  0
  8 18  1  0
 10 13  2  0
 10 17  1  0
 11 12  1  0
 11 17  2  0
 14 15  2  0
 16 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603409

   cis-Piceatannol

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: 8.91

CX Basic pKa: ┄

CX LogP: 3.10

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.48

Np Likeness Score: 1.03

References

1. PubChem BioAssay data set, 

2. Ahmadi R, Ebrahimzadeh MA..  (2020)  Resveratrol - A comprehensive review of recent advances in anticancer drug design and development.,  200  [PMID:32485531] [10.1016/j.ejmech.2020.112356]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays