Methyl cis-ferulate

ID: ALA2287145

Cas Number: 34298-89-0

PubChem CID: 10176654

Max Phase: Preclinical

Molecular Formula: C11H12O4

Molecular Weight: 208.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)/C=C\c1ccc(O)c(OC)c1

Standard InChI:  InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4-

Standard InChI Key:  AUJXJFHANFIVKH-XQRVVYSFSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5987   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056   -3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -2.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896   -3.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -2.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186   -2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4279   -2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310   -3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1402   -3.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248   -3.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8464   -3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  1  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287145

   METHYL CIS-FERULATE

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: 208.21

Molecular Weight (Monoisotopic): 208.0736

AlogP: 1.59

#Rotatable Bonds: 3

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.87

CX Basic pKa: ┄

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.60

Np Likeness Score: 0.93

References

1. UENO T, MIYAGAWA H, TSURUSHIMA T, INOUE M.  (1997)  Spore Germination Self-Inhibitors from Plant Pathogenic Fungi,  22  (4): [10.1584/jpestics.22.342]

Source

Source(1):

• Scientific Literature