Peninaphone C

ID: ALA5195820

PubChem CID: 146682973

Max Phase: Preclinical

Molecular Formula: C15H12O5

Molecular Weight: 272.26

Names and Identifiers

Canonical SMILES:  Cc1oc2cc3cc(O)cc(O)c3c(O)c2c(=O)c1C

Standard InChI:  InChI=1S/C15H12O5/c1-6-7(2)20-11-4-8-3-9(16)5-10(17)12(8)15(19)13(11)14(6)18/h3-5,16-17,19H,1-2H3

Standard InChI Key:  QBNHNGMZEDMNAB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.8580    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
  5 14  1  0
 14 15  1  0
  2 15  1  0
 15 16  2  0
 13 17  1  0
 11 18  1  0
  9 19  1  0
  3 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5195820

   ---

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: 272.26

Molecular Weight (Monoisotopic): 272.0685

AlogP: 2.68

#Rotatable Bonds: ┄

Polar Surface Area: 90.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.81

CX Basic pKa: ┄

CX LogP: 3.00

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.55

Np Likeness Score: 1.71

References

1. Li K, Chen S, Pang X, Cai J, Zhang X, Liu Y, Zhu Y, Zhou X..  (2022)  Natural products from mangrove sediments-derived microbes: Structural diversity, bioactivities, biosynthesis, and total synthesis.,  230  [PMID:35063731] [10.1016/j.ejmech.2022.114117]

Source

Source(1):

• Scientific Literature