cnidilide

ID: ALA2252753

Cas Number: 3674-03-1

PubChem CID: 160710

Max Phase: Preclinical

Molecular Formula: C12H18O2

Molecular Weight: 194.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@@H]1OC(=O)[C@@H]2C=CCC[C@H]12

Standard InChI:  InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,9-11H,2-4,6,8H2,1H3/t9-,10+,11-/m0/s1

Standard InChI Key:  UXDIXFDKSPCUIX-AXFHLTTASA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.5518   -3.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -4.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -3.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7405   -4.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215   -3.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -5.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -2.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450   -1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -1.0724    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  2  0
  6  3  1  6
  5  4  1  6
  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:

   

   ALA2252753

   CNIDILIDE

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: 2.68

#Rotatable Bonds: 3

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.51

Np Likeness Score: 2.07

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