ID: ALA5093273

Max Phase: Preclinical

Molecular Formula: C30H26O11

Molecular Weight: 562.53

Molecule Type: Unknown

Representations

Canonical SMILES:  Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2

Standard InChI:  InChI=1S/C30H26O11/c31-14-3-4-15-24(9-14)40-29(13-2-6-18(33)21(36)8-13)27(39)25(15)26-22(37)11-19(34)16-10-23(38)28(41-30(16)26)12-1-5-17(32)20(35)7-12/h1-9,11,23,25,27-29,31-39H,10H2/t23-,25-,27+,28-,29-/m1/s1

Standard InChI Key:  CVPALQKJIJFGCD-YLCNXTAQSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 562.53

Molecular Weight (Monoisotopic): 562.1475

AlogP: 3.29

#Rotatable Bonds: 3

Polar Surface Area: 200.53

Molecular Species: NEUTRAL

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.73

CX Basic pKa:

CX LogP: 3.42

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.17

Np Likeness Score: 1.89

References

1. Munsimbwe L, Suganuma K, Ishikawa Y, Choongo K, Kikuchi T, Shirakura I, Murata T..  (2022)  Benzophenone Glucosides and B-Type Proanthocyanidin Dimers from Zambian Cassia abbreviata and Their Trypanocidal Activities.,  85  (1.0): [PMID:34965114] [10.1021/acs.jnatprod.1c00738]

Source

Source(1):

• Scientific Literature