Colletorin D acid

ID: ALA4575306

PubChem CID: 129686584

Max Phase: Preclinical

Molecular Formula: C13H16O4

Molecular Weight: 236.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCc1c(O)cc(C)c(C(=O)O)c1O

Standard InChI:  InChI=1S/C13H16O4/c1-7(2)4-5-9-10(14)6-8(3)11(12(9)15)13(16)17/h4,6,14-15H,5H2,1-3H3,(H,16,17)

Standard InChI Key:  FZLIGQLGBRLYQX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.2538  -10.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526  -11.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607  -12.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703  -11.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675  -10.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589  -10.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459  -10.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737  -10.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9564   -9.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6629   -9.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605  -12.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787  -12.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0857  -11.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7941  -12.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011  -11.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954  -12.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -9.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  5  8  1  0
  6  9  1  0
  9 10  2  0
  3 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4575306

   ---

Molecule Features

Natural Product: Yes

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: 236.27

Molecular Weight (Monoisotopic): 236.1049

AlogP: 2.61

#Rotatable Bonds: 3

Polar Surface Area: 77.76

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.96

CX Basic pKa: ┄

CX LogP: 3.92

CX LogD: 0.43

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.70

Np Likeness Score: 1.95

References

1. Dallery JF, Le Goff G, Adelin E, Iorga BI, Pigné S, O'Connell RJ, Ouazzani J..  (2019)  Deleting a Chromatin Remodeling Gene Increases the Diversity of Secondary Metabolites Produced by Colletotrichum higginsianum.,  82  (4): [PMID:30776231] [10.1021/acs.jnatprod.8b00796]

Source

Source(1):

• Scientific Literature