Colletoin C

ID: ALA4845816

PubChem CID: 164609418

Max Phase: Preclinical

Molecular Formula: C22H28O7

Molecular Weight: 404.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C/C=C/C=C/C1=C2C(=O)O[C@@H](C)C[C@@H](O)C[C@@H](O)[C@H]3C(=O)C[C@@H](O)[C@H](O1)[C@H]23

Standard InChI:  InChI=1S/C22H28O7/c1-3-4-5-6-7-8-17-19-20-18(15(25)11-16(26)21(20)29-17)14(24)10-13(23)9-12(2)28-22(19)27/h3-8,12-14,16,18,20-21,23-24,26H,9-11H2,1-2H3/b4-3+,6-5+,8-7+/t12-,13+,14+,16+,18-,20-,21-/m0/s1

Standard InChI Key:  WKUOASLWFHRTJP-PALLANDTSA-N

Molfile:  

 
     RDKit          2D

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   18.4645  -12.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4634  -13.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1741  -13.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1806  -12.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0416  -12.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7530  -11.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1800  -11.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9133  -11.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5175  -10.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888  -10.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2970  -10.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4683  -10.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0725   -9.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6128  -14.3087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7537  -13.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6139  -15.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0
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 19 21  1  0
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 22 23  1  0
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 24 25  1  0
 25 26  2  0
 26 27  1  0
 14 28  1  1
 13 29  1  1
 12 30  1  6
  3 31  1  6
 15 32  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4845816

   ---

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: 404.46

Molecular Weight (Monoisotopic): 404.1835

AlogP: 1.34

#Rotatable Bonds: 3

Polar Surface Area: 113.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.87

CX Basic pKa: ┄

CX LogP: 0.49

CX LogD: 0.49

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: 2.04

References

1. Sadahiro Y, Hitora Y, Tsukamoto S..  (2021)  Colletofragarone A2 and Colletoins A-C from a Fungus Colletotrichum sp. Decrease Mutant p53 Levels in Cells.,  84  (12.0): [PMID:34854682] [10.1021/acs.jnatprod.1c00913]

Source

Source(1):

• Scientific Literature