ID: ALA3426559

Max Phase: Preclinical

Molecular Formula: C18H24O6

Molecular Weight: 336.38

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H24O6/c1-10(2)9-23-17(22)6-12-5-13(20)7-16-18(12)15(21)8-14(24-16)4-11(3)19/h5,7,10-11,14,19-20H,4,6,8-9H2,1-3H3/t11-,14+/m0/s1

Standard InChI Key:  ZICDDWYXFDANHW-SMDDNHRTSA-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: 336.38

Molecular Weight (Monoisotopic): 336.1573

AlogP: 2.24

#Rotatable Bonds: 6

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: 1.88

CX LogD: 1.72

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: 1.52

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