Podospin G

ID: ALA4859918

PubChem CID: 164610992

Max Phase: Preclinical

Molecular Formula: C19H24O6

Molecular Weight: 348.40

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H24O6/c1-12-6-3-4-8-15(20)16(21)9-5-7-13-10-14(24-2)11-17(22)18(13)19(23)25-12/h5,7,10-12,16,21-22H,3-4,6,8-9H2,1-2H3/b7-5+/t12-,16-/m0/s1

Standard InChI Key:  AAEOBYLBPVUURH-SZNKJTEWSA-N

Molfile:  

 
     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   28.5838  -11.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5826  -11.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2907  -12.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2889  -10.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9975  -11.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9963  -11.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7025  -12.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7049  -10.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4156  -11.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4121  -11.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8302  -11.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1223  -10.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8268  -11.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1158  -12.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1085  -13.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8105  -13.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5214  -13.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5304  -12.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2864   -9.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8746  -12.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1672  -11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8020  -14.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7049   -9.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1246   -9.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3966  -13.5199    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
 15 25  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4859918

   ---

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: 1.64

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