3'-hydroxycorfin

ID: ALA479329

Cas Number: 653597-80-9

PubChem CID: 11229631

Max Phase: Preclinical

Molecular Formula: C13H10O3

Molecular Weight: 214.22

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3'-Hydroxycorfin | 1H-2-benzopyran-1-one, 3-(3-hydroxy-1-butynyl)-|653597-80-9|3'-Hydroxycorfin|CHEMBL479329|DTXSID40459437

Canonical SMILES:  CC(O)C#Cc1cc2ccccc2c(=O)o1

Standard InChI:  InChI=1S/C13H10O3/c1-9(14)6-7-11-8-10-4-2-3-5-12(10)13(15)16-11/h2-5,8-9,14H,1H3

Standard InChI Key:  XNVUGJDBKZLVPX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.1827  -20.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838  -21.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694  -21.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712  -20.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561  -20.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573  -21.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408  -21.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186  -21.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174  -20.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384  -20.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432  -22.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022  -20.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082  -19.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204  -19.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368  -19.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158  -18.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  5  6  1  0
  7 11  2  0
  9 12  1  0
  2  3  1  0
 12 13  3  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA479329

   1H-2-benzopyran-1-one, 3-(3-hydroxy-1-butynyl)-

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: 214.22

Molecular Weight (Monoisotopic): 214.0630

AlogP: 1.53

#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: 13.79

CX Basic pKa: ┄

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.68

Np Likeness Score: 1.28

References

1. Engelmeier D, Hadacek F, Hofer O, Lutz-Kutschera G, Nagl M, Wurz G, Greger H..  (2004)  Antifungal 3-butylisocoumarins from Asteraceae-Anthemideae.,  67  (1): [PMID:14738379] [10.1021/np0301339]

Source

Source(1):

• Scientific Literature