Oospolactone

ID: ALA477547

Cas Number: 1570-27-0

PubChem CID: 5748538

Max Phase: Preclinical

Molecular Formula: C11H10O3

Molecular Weight: 190.20

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Oospolactone | Oospolactone|1570-27-0|8-Hydroxy-3,4-dimethyl-1H-2-benzopyran-1-one|8-hydroxy-3,4-dimethylisochromen-1-one|1H-2-Benzopyran-1-one, 8-hydroxy-3,4-dimethyl-|3,4-dimethyl-8-hydroxyisocoumarin|CHEMBL477547|DTXSID30166183|CHEBI:219439|8-hydroxy-3,4-dimethylisocoumarin

Canonical SMILES:  Cc1oc(=O)c2c(O)cccc2c1C

Standard InChI:  InChI=1S/C11H10O3/c1-6-7(2)14-11(13)10-8(6)4-3-5-9(10)12/h3-5,12H,1-2H3

Standard InChI Key:  BGAZGUQSJUQJTG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -3.1536   -0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548   -1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404   -1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7273   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0121   -1.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0097    0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144   -2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    0.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    0.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  5  4  2  0
  4  1  1  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  5  6  1  0
  7 11  1  0
  8 12  1  0
  2  3  1  0
 10 13  2  0
  3  6  2  0
  4 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA477547

   OOSPOLACTONE

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: 190.20

Molecular Weight (Monoisotopic): 190.0630

AlogP: 2.12

#Rotatable Bonds: ┄

Polar Surface Area: 50.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.54

CX Basic pKa: ┄

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.69

Np Likeness Score: 0.84

References

1. Zjawiony JK..  (2004)  Biologically active compounds from Aphyllophorales (polypore) fungi.,  67  (2): [PMID:14987072] [10.1021/np030372w]

Source

Source(1):

• Scientific Literature