Podospin D

ID: ALA4872581

PubChem CID: 164623066

Max Phase: Preclinical

Molecular Formula: C19H24O6

Molecular Weight: 348.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(O)c2c(c1)/C=C/CCC(=O)[C@@H](O)CCC[C@H](C)OC2=O

Standard InChI:  InChI=1S/C19H24O6/c1-12-6-5-9-16(21)15(20)8-4-3-7-13-10-14(24-2)11-17(22)18(13)19(23)25-12/h3,7,10-12,16,21-22H,4-6,8-9H2,1-2H3/b7-3+/t12-,16-/m0/s1

Standard InChI Key:  YQYQLZHGJPDEMW-IUBIQYDXSA-N

Molfile:  

 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   39.1495   -2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1483   -3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8564   -3.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8546   -2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5632   -2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5620   -3.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2682   -3.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2706   -2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9813   -2.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.9779   -3.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3959   -2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6881   -2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3925   -3.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6815   -3.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6743   -4.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3762   -4.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0871   -4.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0961   -3.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8521   -1.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.4403   -3.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.7329   -3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3677   -5.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.2706   -1.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.6903   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7907   -4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5  8  1  0
  6  7  1  0
  7 10  2  0
  9  8  1  0
  9 12  1  0
 10 14  1  0
 13 11  1  0
 11 12  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
  2 20  1  0
 20 21  1  0
 16 22  2  0
  8 23  2  0
 12 24  1  1
 17 25  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4872581

   ---

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: 348.40

Molecular Weight (Monoisotopic): 348.1573

AlogP: 2.85

#Rotatable Bonds: 1

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.59

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: 1.70

References

1. Gao Y, Duan FF, Liu L, Peng XG, Meng XG, Ruan HL..  (2021)  Hypothemycin-Type Resorcylic Acid Lactones with Immunosuppressive Activities from a Podospora sp.,  84  (2.0): [PMID:33544615] [10.1021/acs.jnatprod.0c01344]

Source

Source(1):

• Scientific Literature