ID: ALA567077

Max Phase: Preclinical

Molecular Formula: C15H12O8

Molecular Weight: 320.25

Molecule Type: Small molecule

Representations

Synonyms (1): Ethylbrevifolin Carboxylate
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C15H12O8/c1-2-22-14(20)6-4-8(17)13-10(6)9-5(15(21)23-13)3-7(16)11(18)12(9)19/h3,6,16,18-19H,2,4H2,1H3

Standard InChI Key:  JSEPSLOCPQODTM-UHFFFAOYSA-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: 320.25

Molecular Weight (Monoisotopic): 320.0532

AlogP: 1.14

#Rotatable Bonds: 2

Polar Surface Area: 134.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.65

CX Basic pKa:

CX LogP: 0.92

CX LogD: 0.03

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: 1.37

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]

2. Zheng HC, Lu Y, Chen DF..  (2018)  Anticomplement compounds from Polygonum chinense.,  28  (9): [PMID:29631958] [10.1016/j.bmcl.2018.03.079]

Source

Source(1):

• Scientific Literature