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

ID: ALA4643181

PubChem CID: 156018751

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)Oc1cc(/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OC

Standard InChI:  InChI=1S/C36H48O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(37)42-32-26-29(24-25-31(32)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:  FETBXQJFXNIUJU-AMOLUUICSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4643181

   ---

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: 0.69

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