Cladobotrin VI

ID: ALA5180515

PubChem CID: 10059573

Max Phase: Preclinical

Molecular Formula: C11H14O5

Molecular Weight: 226.23

Names and Identifiers

Canonical SMILES:  COc1c(CO)c(/C=C/CO)oc(=O)c1C

Standard InChI:  InChI=1S/C11H14O5/c1-7-10(15-2)8(6-13)9(4-3-5-12)16-11(7)14/h3-4,12-13H,5-6H2,1-2H3/b4-3+

Standard InChI Key:  IULDMOXKVBKTBV-ONEGZZNKSA-N

Molfile:  

 
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.3570   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   -1.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    1.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892   -1.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    1.0288    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  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  5  9  1  0
  4 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5180515

   Cladobotrin VI

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 226.23

Molecular Weight (Monoisotopic): 226.0841

AlogP: 0.45

#Rotatable Bonds: 4

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.50

CX LogD: -0.50

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.78

Np Likeness Score: 1.63

References

1. Lee C, Gong J, Kim J, Ko H, An S, Bang S, Deyrup ST, Noh M, Shim SH..  (2022)  Adiponectin-Secretion-Promoting Cyclic Peptide-Polyketide Hybrids from a Halophyte-Associated Fungus, Colletotrichum gloeosporioides JS0417.,  85  (3.0): [PMID:35172097] [10.1021/acs.jnatprod.1c01102]

Source

Source(1):

• Scientific Literature