Podospin B

ID: ALA4876850

PubChem CID: 164627047

Max Phase: Preclinical

Molecular Formula: C18H24O6

Molecular Weight: 336.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](O)CCC[C@@H]1CCCC(=O)Cc2cc(O)cc(O)c2C(=O)O1

Standard InChI:  InChI=1S/C18H24O6/c1-11(19)4-2-6-15-7-3-5-13(20)8-12-9-14(21)10-16(22)17(12)18(23)24-15/h9-11,15,19,21-22H,2-8H2,1H3/t11-,15+/m0/s1

Standard InChI Key:  ONZKHYAXPSCKRJ-XHDPSFHLSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   15.3725   -4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3714   -5.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0794   -5.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0776   -4.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7862   -4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7851   -5.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4952   -5.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4975   -4.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2122   -4.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2091   -5.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9201   -5.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6386   -5.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6416   -4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9261   -4.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633   -5.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0752   -3.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4976   -3.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9280   -3.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7925   -4.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6366   -2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6385   -2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3471   -1.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3490   -0.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0539   -2.0333    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  1  0
  9  8  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
  4 16  1  0
  8 17  2  0
 14 18  1  6
 10 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4876850

   ---

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: 336.38

Molecular Weight (Monoisotopic): 336.1573

AlogP: 2.47

#Rotatable Bonds: 4

Polar Surface Area: 104.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.50

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: 3.23

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: 2.11

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