2-Methoxy-4-((E)-3,4,5-trimethoxystyryl)phenyl-(9Z,12Z,15Z)-octadeca-9,12,15-trienoate

ID: ALA4645408

PubChem CID: 156019001

Max Phase: Preclinical

Molecular Formula: C36H48O6

Molecular Weight: 576.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)Oc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC

Standard InChI:  InChI=1S/C36H48O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(37)42-31-25-24-29(26-32(31)38-2)22-23-30-27-33(39-3)36(41-5)34(28-30)40-4/h7-8,10-11,13-14,22-28H,6,9,12,15-21H2,1-5H3/b8-7-,11-10-,14-13-,23-22+

Standard InChI Key:  ONQONISTLVHGJH-AMOLUUICSA-N

Molfile:  

 
     RDKit          2D

 42 43  0  0  0  0  0  0  0  0999 V2000
   41.9779  -15.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.9838  -16.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6986  -17.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.2750  -17.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2810  -17.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5763  -18.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8615  -17.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1526  -18.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4378  -17.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7290  -18.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0142  -17.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3054  -18.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3113  -19.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0261  -19.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0321  -20.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3232  -20.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6084  -20.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9037  -20.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9097  -21.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6204  -22.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4095  -14.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1162  -14.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8330  -14.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8409  -15.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5569  -15.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2605  -15.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2476  -14.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5310  -14.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6926  -14.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6874  -13.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9714  -13.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2637  -13.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2766  -14.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9932  -14.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5463  -13.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9616  -12.2367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5714  -14.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8443  -13.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5844  -15.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6685  -11.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9528  -14.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.9398  -13.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 26  1  1  0
 21 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 32 35  1  0
 31 36  1  0
 33 37  1  0
 35 38  1  0
 37 39  1  0
 36 40  1  0
 27 41  1  0
 41 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4645408

   ---

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: 576.77

Molecular Weight (Monoisotopic): 576.3451

AlogP: 9.39

#Rotatable Bonds: 20

Polar Surface Area: 63.22

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.57

CX LogD: 9.57

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.05

Np Likeness Score: 0.67

References

1. Wong T, Narayanan S, Brown DP, Chen ZS..  (2020)  Synthesis and Cytotoxicity Studies of Stilbene Long-Chain Fatty Acid Conjugates.,  83  (5): [PMID:32243160] [10.1021/acs.jnatprod.0c00027]

Source

Source(1):

• Scientific Literature