1-[O-beta-D-apiofuranosyl-(1->2)-beta-D-glucopyranosyloxy]-3,4-dimethoxybenzene

ID: ALA5081626

PubChem CID: 163040209

Max Phase: Preclinical

Molecular Formula: C19H28O12

Molecular Weight: 448.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1OC

Standard InChI:  InChI=1S/C19H28O12/c1-26-10-4-3-9(5-11(10)27-2)29-17-15(14(23)13(22)12(6-20)30-17)31-18-16(24)19(25,7-21)8-28-18/h3-5,12-18,20-25H,6-8H2,1-2H3/t12-,13-,14+,15-,16+,17-,18+,19-/m1/s1

Standard InChI Key:  RUTRSEVLUYAPSN-DERWZFJFSA-N

Molfile:  

 
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 22 32  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA5081626

   ---

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

Calculated Properties

Molecular Weight: 448.42

Molecular Weight (Monoisotopic): 448.1581

AlogP: -2.65

#Rotatable Bonds: 8

Polar Surface Area: 176.76

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.81

CX Basic pKa: ┄

CX LogP: -2.19

CX LogD: -2.19

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.24

Np Likeness Score: 2.06

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