4-(hexa-2,4-dienyl)-3-(2-oxopropyl)furan-2(5H)-one

ID: ALA2251565

Chembl Id: CHEMBL2251565

PubChem CID: 76322782

Max Phase: Preclinical

Molecular Formula: C13H16O3

Molecular Weight: 220.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C/C=C/CC1=C(CC(C)=O)C(=O)OC1

Standard InChI:  InChI=1S/C13H16O3/c1-3-4-5-6-7-11-9-16-13(15)12(11)8-10(2)14/h3-6H,7-9H2,1-2H3/b4-3+,6-5+

Standard InChI Key:  HEJVKIACUKWGNA-VNKDHWASSA-N

Alternative Forms

1. Parent:

   

   ALA2251565

   T39BUTENOLIDE

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: 220.27

Molecular Weight (Monoisotopic): 220.1099

AlogP: 2.34

#Rotatable Bonds: 5

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.05

CX Basic pKa: ┄

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.53

Np Likeness Score: 1.92

References

1. Vinale F, Ghisalberti EL, Sivasithamparam K, Marra R, Ritieni A, Ferracane R, Woo S, Lorito M..  (2009)  Factors affecting the production of Trichoderma harzianum secondary metabolites during the interaction with different plant pathogens.,  48  (6): [PMID:19413806] [10.1111/j.1472-765x.2009.02599.x]

2. Vinale F, Marra R, Scala F, Ghisalberti EL, Lorito M, Sivasithamparam K..  (2006)  Major secondary metabolites produced by two commercial Trichoderma strains active against different phytopathogens.,  43  (2): [PMID:16869896] [10.1111/j.1472-765x.2006.01939.x]

Source

Source(1):

• Scientific Literature