(E)-4-Styrylphenyl 3,4,5-trihydroxybenzoate

ID: ALA4554401

PubChem CID: 155556031

Max Phase: Preclinical

Molecular Formula: C21H16O5

Molecular Weight: 348.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Oc1ccc(/C=C/c2ccccc2)cc1)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C21H16O5/c22-18-12-16(13-19(23)20(18)24)21(25)26-17-10-8-15(9-11-17)7-6-14-4-2-1-3-5-14/h1-13,22-24H/b7-6+

Standard InChI Key:  HJTCLAHLVNWHLA-VOTSOKGWSA-N

Molfile:  

 
     RDKit          2D

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   28.4753  -23.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1834  -24.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8930  -23.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8902  -23.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1816  -22.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5964  -22.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3056  -23.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0118  -22.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7194  -23.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4251  -22.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4225  -21.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7083  -21.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0055  -21.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7673  -24.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0599  -23.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3519  -24.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0605  -23.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6452  -23.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9377  -24.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9366  -25.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6490  -25.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3536  -25.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6512  -26.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2291  -25.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2305  -23.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 20 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4554401

   ---

Molecule Features

Natural Product: No

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: 348.35

Molecular Weight (Monoisotopic): 348.0998

AlogP: 4.19

#Rotatable Bonds: 4

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.07

CX Basic pKa: ┄

CX LogP: 5.06

CX LogD: 4.98

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.28

Np Likeness Score: 0.30

References

1. Tan YJ, Ali A, Tee SY, Teo JT, Xi Y, Go ML, Lam Y..  (2019)  Galloyl esters of trans-stilbenes are inhibitors of FASN with anticancer activity on non-small cell lung cancer cells.,  182  [PMID:31422225] [10.1016/j.ejmech.2019.111597]

Source

Source(1):

• Scientific Literature