Ascalonicoside A1/A2

ID: ALA2349227

Chembl Id: CHEMBL2349227

PubChem CID: 71718393

Max Phase: Preclinical

Molecular Formula: C45H74O19

Molecular Weight: 919.07

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Ascalonicoside A1/A2 | Ascalonicoside A1/A2|CHEMBL2349227

Canonical SMILES:  C[C@H](CCC1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C45H74O19/c1-18(17-58-42-39(36(54)33(51)28(16-47)61-42)63-40-37(55)34(52)31(49)20(3)59-40)8-11-45(57)19(2)30-26(64-45)14-25-23-7-6-21-12-22(48)13-29(44(21,5)24(23)9-10-43(25,30)4)62-41-38(56)35(53)32(50)27(15-46)60-41/h6,18-20,22-42,46-57H,7-17H2,1-5H3/t18-,19+,20+,22-,23-,24+,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,44+,45?/m1/s1

Standard InChI Key:  MYVJSVSGFJDUAQ-GLZFJBIOSA-N

Alternative Forms

1. Parent:

   

   ALA2349227

   ASCALONICOSIDE A1/A2

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

Calculated Properties

Molecular Weight: 919.07

Molecular Weight (Monoisotopic): 918.4824

AlogP: -1.86

#Rotatable Bonds: 12

Polar Surface Area: 307.37

Molecular Species: NEUTRAL

HBA: 19

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.59

CX Basic pKa: ┄

CX LogP: -1.80

CX LogD: -1.80

Aromatic Rings: ┄

Heavy Atoms: 64

QED Weighted: 0.10

Np Likeness Score: 2.41

References

1. Zolfaghari B, Sadeghi M, Troiano R, Lanzotti V..  (2013)  Vavilosides A1/A2-B1/B2, new furostane glycosides from the bulbs of Allium vavilovii with cytotoxic activity.,  21  (7): [PMID:23415085] [10.1016/j.bmc.2013.01.031]

Source

Source(1):

• Scientific Literature