3-O-methyl droserone

ID: ALA1094241

PubChem CID: 12322315

Max Phase: Preclinical

Molecular Formula: C12H10O4

Molecular Weight: 218.21

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-O-Methyl Droserone | 3-O-methyl droserone|CHEMBL1094241

Canonical SMILES:  COC1=C(C)C(=O)c2cccc(O)c2C1=O

Standard InChI:  InChI=1S/C12H10O4/c1-6-10(14)7-4-3-5-8(13)9(7)11(15)12(6)16-2/h3-5,13H,1-2H3

Standard InChI Key:  WIQMWNKYSYJIQG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.6402    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675    1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4986    0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    1.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -0.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    2.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7853   -0.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2057    1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    0.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  5  4  2  0
  8  9  2  0
  4  1  1  0
  9 10  1  0
 10  5  1  0
  3 11  1  0
  2  3  1  0
 10 12  2  0
  5  6  1  0
  7 13  2  0
  3  6  2  0
  9 14  1  0
  6  7  1  0
  8 15  1  0
  1  2  2  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1094241

   3-O-methyl droserone

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 218.21

Molecular Weight (Monoisotopic): 218.0579

AlogP: 1.69

#Rotatable Bonds: 1

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.08

CX Basic pKa: ┄

CX LogP: 1.83

CX LogD: 1.75

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.78

Np Likeness Score: 1.93

References

1. Sreelatha T, Hymavathi A, Murthy JM, Rani PU, Rao JM, Babu KS..  (2010)  Bioactivity-guided isolation of mosquitocidal constituents from the rhizomes of Plumbago capensis Thunb.,  20  (9): [PMID:20347303] [10.1016/j.bmcl.2010.02.107]

Source

Source(1):

• Scientific Literature