ID: ALA3426557

Max Phase: Preclinical

Molecular Formula: C16H20O6

Molecular Weight: 308.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)Cc1cc(O)cc2c1C(=O)C[C@@H](C[C@H](C)O)O2

Standard InChI:  InChI=1S/C16H20O6/c1-3-21-15(20)6-10-5-11(18)7-14-16(10)13(19)8-12(22-14)4-9(2)17/h5,7,9,12,17-18H,3-4,6,8H2,1-2H3/t9-,12+/m0/s1

Standard InChI Key:  JQJYOBPTCQJBLG-JOYOIKCWSA-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: 308.33

Molecular Weight (Monoisotopic): 308.1260

AlogP: 1.60

#Rotatable Bonds: 5

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.73

CX Basic pKa:

CX LogP: 0.99

CX LogD: 0.83

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: 1.61

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