Colletorin D

ID: ALA4519650

PubChem CID: 13701440

Max Phase: Preclinical

Molecular Formula: C13H16O3

Molecular Weight: 220.27

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H16O3/c1-8(2)4-5-10-12(15)6-9(3)11(7-14)13(10)16/h4,6-7,15-16H,5H2,1-3H3

Standard InChI Key:  ITDNZOGHXSEHSE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.0061   -4.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050   -5.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -5.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227   -5.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4199   -4.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112   -4.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -4.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1260   -4.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088   -3.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -6.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310   -5.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381   -5.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5464   -5.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -5.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5477   -6.4783    0.0000 C   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
M  END

Alternative Forms

1. Parent:

   

   ALA4519650

   Colletorin D

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: 220.27

Molecular Weight (Monoisotopic): 220.1099

AlogP: 2.73

#Rotatable Bonds: 3

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.33

CX Basic pKa: ┄

CX LogP: 3.97

CX LogD: 3.63

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: 1.99

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