ID: ALA482243

Max Phase: Preclinical

Molecular Formula: C14H10O6

Molecular Weight: 274.23

Molecule Type: Small molecule

Representations

Synonyms (1): Alloathyriol
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc2c(=O)c3c(O)cc(O)cc3oc2cc1O

Standard InChI:  InChI=1S/C14H10O6/c1-19-11-4-7-10(5-8(11)16)20-12-3-6(15)2-9(17)13(12)14(7)18/h2-5,15-17H,1H3

Standard InChI Key:  CLZONBOPXUGYNY-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: 274.23

Molecular Weight (Monoisotopic): 274.0477

AlogP: 2.07

#Rotatable Bonds: 1

Polar Surface Area: 100.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.39

CX Basic pKa:

CX LogP: 2.54

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.59

Np Likeness Score: 1.46

References

1. Baggett S, Protiva P, Mazzola EP, Yang H, Ressler ET, Basile MJ, Weinstein IB, Kennelly EJ..  (2005)  Bioactive benzophenones from Garcinia xanthochymus fruits.,  68  (3): [PMID:15787435] [10.1021/np0497595]

2. Duan YH, Dai Y, Wang GH, Zhang X, Chen HF, Chen JB, Yao XS, Zhang XK..  (2010)  Bioactive xanthones from the stems of Cratoxylum formosum ssp. pruniflorum.,  73  (7): [PMID:20608716] [10.1021/np1001797]

3. Shi TX, Wang S, Zeng KW, Tu PF, Jiang Y..  (2013)  Inhibitory constituents from the aerial parts of Polygala tenuifolia on LPS-induced NO production in BV2 microglia cells.,  23  (21): [PMID:24042007] [10.1016/j.bmcl.2013.08.085]

4. Liu X, Shen J, Zhu K..  (2022)  Antibacterial activities of plant-derived xanthones.,  13  (2.0): [PMID:35308024] [10.1039/d1md00351h]

Source

Source(1):

• Scientific Literature