neocnidilide

ID: ALA2252754

Cas Number: 4567-33-3

PubChem CID: 3083857

Max Phase: Preclinical

Molecular Formula: C12H18O2

Molecular Weight: 194.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@@H]1OC(=O)C2=CCCC[C@H]21

Standard InChI:  InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1

Standard InChI Key:  UPJFTVFLSIQQAV-KOLCDFICSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   16.8639   -3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8639   -4.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5691   -4.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5691   -3.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2744   -3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2744   -4.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0525   -4.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5336   -3.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0526   -3.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3050   -5.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3051   -2.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1045   -2.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3570   -1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1564   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  2  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  7 10  2  0
  9 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2252754

   NEOCNIDILIDE

Molecule Features

Natural Product: Yes

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: 194.27

Molecular Weight (Monoisotopic): 194.1307

AlogP: 2.83

#Rotatable Bonds: 3

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.65

Np Likeness Score: 2.10

References

1. Tsukamoto T, Ishikawa Y, Miyazawa M..  (2005)  Larvicidal and adulticidal activity of alkylphthalide derivatives from rhizome of Cnidium officinale against Drosophila melanogaster.,  53  (14): [PMID:15998112] [10.1021/jf050110v]

Source

Source(1):

• Scientific Literature