coniferyl isovalerate

ID: ALA4540243

PubChem CID: 92006833

Max Phase: Preclinical

Molecular Formula: C15H20O4

Molecular Weight: 264.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/COC(=O)CC(C)C)ccc1O

Standard InChI:  InChI=1S/C15H20O4/c1-11(2)9-15(17)19-8-4-5-12-6-7-13(16)14(10-12)18-3/h4-7,10-11,16H,8-9H2,1-3H3/b5-4+

Standard InChI Key:  NKGVHLXBCZYJLO-SNAWJCMRSA-N

Molfile:  

 
     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   16.4208  -11.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4197  -12.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1277  -12.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8374  -12.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8346  -11.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1259  -10.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7130  -10.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0054  -11.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7116  -12.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5407  -10.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2500  -11.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9561  -10.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6654  -11.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3715  -10.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0808  -11.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3685   -9.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7869  -10.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4962  -11.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7839   -9.9532    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
  1  7  1  0
  7  8  1  0
  2  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4540243

   Coniferyl isovalerate

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: 264.32

Molecular Weight (Monoisotopic): 264.1362

AlogP: 3.00

#Rotatable Bonds: 6

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: 9.98

CX Basic pKa: ┄

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: 0.95

References

1. Odonbayar B, Murata T, Suganuma K, Ishikawa Y, Buyankhishig B, Batkhuu J, Sasaki K..  (2019)  Acylated Lignans Isolated from Brachanthemum gobicum and Their Trypanocidal Activity.,  82  (4): [PMID:30896183] [10.1021/acs.jnatprod.8b00670]

Source

Source(1):

• Scientific Literature