7-Epigloeosporone

ID: ALA2287143

PubChem CID: 76331028

Max Phase: Preclinical

Molecular Formula: C18H34N2O4

Molecular Weight: 342.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC[C@H]1CCCCC[C@H]2CC(=O)[C@@H](CCC(=O)O1)O2.NN

Standard InChI:  InChI=1S/C18H30O4.H4N2/c1-2-3-5-8-14-9-6-4-7-10-15-13-16(19)17(21-15)11-12-18(20)22-14;1-2/h14-15,17H,2-13H2,1H3;1-2H2/t14-,15-,17+;/m0./s1

Standard InChI Key:  ACQIRCFZTAWBEV-NOYXXFKXSA-N

Molfile:  

     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   19.6023   -8.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0188   -9.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5331  -11.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3581  -11.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6149  -11.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9456  -10.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2806  -11.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4373  -11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8469  -10.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4315   -9.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6065   -9.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1910   -9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3660   -9.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9506   -8.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9565   -9.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1315   -9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7220  -10.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7160   -9.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1374  -11.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0474  -12.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3601   -7.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1851   -7.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6005   -8.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4255   -8.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  7  6  1  1
  7  3  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 19  7  1  0
  3 20  2  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287143

   7-EPIGLOEOSPORONE

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 342.48

Molecular Weight (Monoisotopic): 342.2519

AlogP: ┄

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Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

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QED Weighted: ┄

Np Likeness Score: ┄

References

1. UENO T, MIYAGAWA H, TSURUSHIMA T, INOUE M.  (1997)  Spore Germination Self-Inhibitors from Plant Pathogenic Fungi,  22  (4): [10.1584/jpestics.22.342]

Source

Source(1):

• Scientific Literature