ID: ALA3426564

Max Phase: Preclinical

Molecular Formula: C15H18O7

Molecular Weight: 310.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(O)cc(CC(=O)O)c2c1O[C@@H](C[C@H](C)O)CC2=O

Standard InChI:  InChI=1S/C15H18O7/c1-7(16)3-9-6-10(17)13-8(5-12(19)20)4-11(18)14(21-2)15(13)22-9/h4,7,9,16,18H,3,5-6H2,1-2H3,(H,19,20)/t7-,9-/m0/s1

Standard InChI Key:  DBCWVDSQDSUZCP-CBAPKCEASA-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: 310.30

Molecular Weight (Monoisotopic): 310.1053

AlogP: 1.13

#Rotatable Bonds: 5

Polar Surface Area: 113.29

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.33

CX Basic pKa:

CX LogP: 0.33

CX LogD: -3.14

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: 1.89

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