ID: ALA3426566

Max Phase: Preclinical

Molecular Formula: C18H20O6

Molecular Weight: 332.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)Cc1cc(O)cc2oc(/C=C/C[C@H](C)O)cc(=O)c12

Standard InChI:  InChI=1S/C18H20O6/c1-3-23-17(22)8-12-7-13(20)9-16-18(12)15(21)10-14(24-16)6-4-5-11(2)19/h4,6-7,9-11,19-20H,3,5,8H2,1-2H3/b6-4+/t11-/m0/s1

Standard InChI Key:  ARUOHFOMZRRRLQ-MALLOTDXSA-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: 332.35

Molecular Weight (Monoisotopic): 332.1260

AlogP: 2.39

#Rotatable Bonds: 6

Polar Surface Area: 96.97

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.43

CX Basic pKa:

CX LogP: 1.89

CX LogD: 0.91

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: 1.49

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