ID: ALA504212

Max Phase: Preclinical

Molecular Formula: C27H22O18

Molecular Weight: 634.46

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2/t13-,21-,22-,23-,27+/m1/s1

Standard InChI Key:  FYIJLTSMNXUNLT-CXQFPWCTSA-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: 634.46

Molecular Weight (Monoisotopic): 634.0806

AlogP: -0.30

#Rotatable Bonds: 2

Polar Surface Area: 310.66

Molecular Species: NEUTRAL

HBA: 18

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 7.10

CX Basic pKa:

CX LogP: 1.10

CX LogD: 0.51

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.10

Np Likeness Score: 1.59

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]

2. Myers SH,Ortega JA,Cavalli A.  (2020)  Synthetic Lethality through the Lens of Medicinal Chemistry.,  63  (23.0): [PMID:33135887] [10.1021/acs.jmedchem.0c00766]

Source

Source(1):

• Scientific Literature