ID: ALA3426565

Max Phase: Preclinical

Molecular Formula: C14H14O6

Molecular Weight: 278.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)C[C@H]1CC(=O)c2c(CC(=O)O)cc(O)cc2O1

Standard InChI:  InChI=1S/C14H14O6/c1-7(15)2-10-6-11(17)14-8(4-13(18)19)3-9(16)5-12(14)20-10/h3,5,10,16H,2,4,6H2,1H3,(H,18,19)/t10-/m0/s1

Standard InChI Key:  KOTZBHSMNGETGC-JTQLQIEISA-N

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

Properties

Molecular Weight: 278.26

Molecular Weight (Monoisotopic): 278.0790

AlogP: 1.33

#Rotatable Bonds: 4

Polar Surface Area: 100.90

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.35

CX Basic pKa:

CX LogP: 0.75

CX LogD: -2.82

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: 1.81

References

1. Zhao DL, Shao CL, Gan LS, Wang M, Wang CY..  (2015)  Chromone derivatives from a sponge-derived strain of the fungus Corynespora cassiicola.,  78  (2): [PMID:25594263] [10.1021/np5009152]

Source

Source(1):

• Scientific Literature