13-Epigloeosporone

ID: ALA2287144

PubChem CID: 76327363

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+;/m1./s1

Standard InChI Key:  ACQIRCFZTAWBEV-HZCGWTNTSA-N

Molfile:  

     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   35.7402   -6.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.1527   -7.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4949   -9.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6777   -9.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4234   -8.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0863   -8.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7451   -8.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6087   -8.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2031   -8.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6146   -7.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4318   -7.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8433   -6.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6605   -6.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0720   -5.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0661   -7.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8833   -7.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2890   -8.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2948   -6.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8775   -8.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9761  -10.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6663   -5.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8491   -5.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4376   -5.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6204   -5.9561    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:

   

   ALA2287144

   13-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: ┄

Heavy Atoms: ┄

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