ID: ALA2230199

Max Phase: Preclinical

Molecular Formula: C13H16O6

Molecular Weight: 268.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC1=CC(=O)O/C1=C(/COC(C)=O)C(C)C(C)=O

Standard InChI:  InChI=1S/C13H16O6/c1-7(8(2)14)10(6-18-9(3)15)13-11(17-4)5-12(16)19-13/h5,7H,6H2,1-4H3/b13-10-

Standard InChI Key:  UJJFPFBKMYTWKC-RAXLEYEMSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 268.26

Molecular Weight (Monoisotopic): 268.0947

AlogP: 1.12

#Rotatable Bonds: 5

Polar Surface Area: 78.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.01

CX LogD: -0.01

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: 1.25

References

1. Evidente A, Berestetskiy A, Cimmino A, Tuzi A, Superchi S, Melck D, Andolfi A..  (2009)  Papyracillic acid, a phytotoxic 1,6-dioxaspiro[4,4]nonene produced by Ascochyta agropyrina Var. nana, a potential mycoherbicide for Elytrigia repens biocontrol.,  57  (23): [PMID:19891481] [10.1021/jf903499y]

Source

Source(1):

• Scientific Literature