ID: ALA1939391

Max Phase: Preclinical

Molecular Formula: C19H14O12

Molecular Weight: 434.31

Molecule Type: Small molecule

Representations

Synonyms (1): Ellagic Acid 4-O-Xylopyranoside
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=c1oc2c(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc3c(=O)oc4c(O)c(O)cc1c4c23

Standard InChI:  InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11+,14-,19+/m1/s1

Standard InChI Key:  KNURQRIPZJJYQO-PJIMMEPBSA-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: 434.31

Molecular Weight (Monoisotopic): 434.0485

AlogP: -0.58

#Rotatable Bonds: 2

Polar Surface Area: 200.26

Molecular Species: ACID

HBA: 12

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.83

CX Basic pKa:

CX LogP: 0.68

CX LogD: -0.79

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.13

Np Likeness Score: 1.86

References

1. Li Y, Yu S, Liu D, Proksch P, Lin W..  (2012)  Inhibitory effects of polyphenols toward HCV from the mangrove plant Excoecaria agallocha L.,  22  (2): [PMID:22196120] [10.1016/j.bmcl.2011.11.109]

2. Fogliani B, Raharivelomanana P, Bianchini JP, Bouraïma-Madjèbi S, Hnawia E..  (2005)  Bioactive ellagitannins from Cunonia macrophylla, an endemic Cunoniaceae from New Caledonia.,  66  (2): [PMID:15652581] [10.1016/j.phytochem.2004.11.016]

Source

Source(1):

• Scientific Literature