(4Z)-Lachnophyllum Lactone

ID: ALA2229361

Cas Number: 81122-95-4

PubChem CID: 5380634

Max Phase: Preclinical

Molecular Formula: C10H10O2

Molecular Weight: 162.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC#C/C=C1/C=CC(=O)O1

Standard InChI:  InChI=1S/C10H10O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h6-8H,2-3H2,1H3/b9-6-

Standard InChI Key:  PHUPYFCPQIPDNQ-TWGQIWQCSA-N

Molfile:  

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
   15.4730   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1807   -1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8884   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8884   -2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8929   -3.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8975   -4.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6075   -4.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6973   -5.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4976   -5.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9023   -5.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3520   -4.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7145   -5.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
 10 12  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229361

   (4Z)-LACHNOPHYLLUM LACTONE

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: 162.19

Molecular Weight (Monoisotopic): 162.0681

AlogP: 1.79

#Rotatable Bonds: 1

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: 2.51

CX LogD: 2.51

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.43

Np Likeness Score: 2.54

References

1. Queiroz SC, Cantrell CL, Duke SO, Wedge DE, Nandula VK, Moraes RM, Cerdeira AL..  (2012)  Bioassay-directed isolation and identification of phytotoxic and fungitoxic acetylenes from Conyza canadensis.,  60  (23): [PMID:22612410] [10.1021/jf3010367]

Source

Source(1):

• Scientific Literature