ID: ALA507518

Max Phase: Preclinical

Molecular Formula: C10H18O

Molecular Weight: 154.25

Molecule Type: Small molecule

Representations

Synonyms (1): (E)-2-Decenal
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCC/C=C/C=O

Standard InChI:  InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+

Standard InChI Key:  MMFCJPPRCYDLLZ-CMDGGOBGSA-N

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

Properties

Molecular Weight: 154.25

Molecular Weight (Monoisotopic): 154.1358

AlogP: 3.10

#Rotatable Bonds: 7

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.31

Np Likeness Score: 2.02

References

1. Kubo A, Kubo I.  (1995)  Antimicrobial Agents from Tanacetum balsamita,  58  (10): [10.1021/np50124a013]

2. Kim J, Seo SM, Lee SG, Shin SC, Park IK..  (2008)  Nematicidal activity of plant essential oils and components from coriander (Coriandrum sativum), Oriental sweetgum (Liquidambar orientalis), and valerian (Valeriana wallichii) essential oils against pine wood nematode (Bursaphelenchus xylophilus).,  56  (16): [PMID:18605734] [10.1021/jf800780f]

3. Seo SM, Kim J, Kim E, Park HM, Kim YJ, Park IK..  (2010)  Structure-activity relationship of aliphatic compounds for nematicidal activity against pine wood nematode (Bursaphelenchus xylophilus).,  58  (3): [PMID:20055406] [10.1021/jf902575f]

4. Caboni P, Ntalli NG, Aissani N, Cavoski I, Angioni A..  (2012)  Nematicidal activity of (E,E)-2,4-decadienal and (E)-2-decenal from Ailanthus altissima against Meloidogyne javanica.,  60  (4): [PMID:22224661] [10.1021/jf2044586]

5. PubChem BioAssay data set, 

6. Chen J, Lu Y, Ye X, Emam M, Zhang H, Wang H..  (2020)  Current advances in Vibrio harveyi quorum sensing as drug discovery targets.,  207  [PMID:32871343] [10.1016/j.ejmech.2020.112741]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays