ID: ALA4066509

Max Phase: Preclinical

Molecular Formula: C20H22O9

Molecular Weight: 406.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)C(C)(O)C(O)=C(C(C)=O)C2=O)C1=O

Standard InChI:  InChI=1S/C20H22O9/c1-7(21)11-13(23)9(15(25)19(3,4)17(11)27)6-10-14(24)12(8(2)22)18(28)20(5,29)16(10)26/h25-29H,6H2,1-5H3

Standard InChI Key:  QIIXDIMXGJECAI-UHFFFAOYSA-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: 406.39

Molecular Weight (Monoisotopic): 406.1264

AlogP: 1.75

#Rotatable Bonds: 4

Polar Surface Area: 169.43

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.59

CX Basic pKa:

CX LogP: -0.21

CX LogD: -11.71

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: 1.31

References

1. Romero-Benavides JC, Ruano AL, Silva-Rivas R, Castillo-Veintimilla P, Vivanco-Jaramillo S, Bailon-Moscoso N..  (2017)  Medicinal plants used as anthelmintics: Ethnomedical, pharmacological, and phytochemical studies.,  129  [PMID:28231520] [10.1016/j.ejmech.2017.02.005]

Source

Source(1):

• Scientific Literature