ID: ALA483230

Max Phase: Preclinical

Molecular Formula: C21H20O14

Molecular Weight: 496.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C21H20O14/c22-9-1-7(2-10(23)15(9)27)18(29)34-14-6-21(33,20(31)32)5-13(26)17(14)35-19(30)8-3-11(24)16(28)12(25)4-8/h1-4,13-14,17,22-28,33H,5-6H2,(H,31,32)/t13-,14-,17+,21-/m1/s1

Standard InChI Key:  SKUCQDOSGKINGP-COESMTMPSA-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: 496.38

Molecular Weight (Monoisotopic): 496.0853

AlogP: -0.36

#Rotatable Bonds: 5

Polar Surface Area: 251.74

Molecular Species: ACID

HBA: 13

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.55

CX Basic pKa:

CX LogP: 0.47

CX LogD: -3.19

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.19

Np Likeness Score: 1.58

References

1. Kashiwada Y, Nonaka G, Nishioka I, Chang JJ, Lee KH..  (1992)  Antitumor agents, 129. Tannins and related compounds as selective cytotoxic agents.,  55  (8): [PMID:1431932] [10.1021/np50086a002]

Source

Source(1):

• Scientific Literature