ID: ALA567497

Max Phase: Preclinical

Molecular Formula: C16H14O8

Molecular Weight: 334.28

Molecule Type: Small molecule

Representations

Synonyms (1): Methyl Tri-O-Methylbrevifolin Carboxylate
Synonyms from Alternative Forms(1):

Canonical SMILES:  COC(=O)C1CC(=O)c2oc(=O)c3cc(O)c(OC)c(OC)c3c21

Standard InChI:  InChI=1S/C16H14O8/c1-21-13-9(18)5-7-11(14(13)22-2)10-6(15(19)23-3)4-8(17)12(10)24-16(7)20/h5-6,18H,4H2,1-3H3

Standard InChI Key:  CMUWVXAFOAEMLK-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: 334.28

Molecular Weight (Monoisotopic): 334.0689

AlogP: 1.36

#Rotatable Bonds: 3

Polar Surface Area: 112.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.45

CX Basic pKa:

CX LogP: 0.85

CX LogD: 0.58

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: 1.48

References

1. Gayosso-De-Lucio J, Torres-Valencia M, Rojo-Domínguez A, Nájera-Peña H, Aguirre-López B, Salas-Pacheco J, Avitia-Domínguez C, Téllez-Valencia A..  (2009)  Selective inactivation of triosephosphate isomerase from Trypanosoma cruzi by brevifolin carboxylate derivatives isolated from Geranium bellum Rose.,  19  (20): [PMID:19733070] [10.1016/j.bmcl.2009.08.055]

Source

Source(1):

• Scientific Literature