Punicic acid

ID: ALA5205249

Cas Number: 544-72-9

PubChem CID: 5281126

Product Number: O709545, Order Now?

Max Phase: Preclinical

Molecular Formula: C18H30O2

Molecular Weight: 278.44

Names and Identifiers

Canonical SMILES:  CCCC/C=C\C=C\C=C/CCCCCCCC(=O)O

Standard InChI:  InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9-

Standard InChI Key:  CUXYLFPMQMFGPL-BGDVVUGTSA-N

Molfile:  

 
     RDKit          2D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -5.7615    0.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0470    0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6177    0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6652    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8733    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3489   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615   -1.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615   -0.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5205249

   9(Z)，11(E)，13(Z)-Octadecatrienoic Acid

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: 278.44

Molecular Weight (Monoisotopic): 278.2246

AlogP: 5.66

#Rotatable Bonds: 13

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.99

CX Basic pKa: ┄

CX LogP: 6.06

CX LogD: 3.68

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.35

Np Likeness Score: 1.27

References

1. Thakur A, Faujdar C, Sharma R, Sharma S, Malik B, Nepali K, Liou JP..  (2022)  Glioblastoma: Current Status, Emerging Targets, and Recent Advances.,  65  (13.0): [PMID:35786935] [10.1021/acs.jmedchem.1c01946]

Source

Source(1):

• Scientific Literature