Batatinoside IX

ID: ALA5173304

Chembl Id: CHEMBL5173304

PubChem CID: 102528322

Max Phase: Preclinical

Molecular Formula: C58H102O24

Molecular Weight: 1183.43

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C58H102O24/c1-7-9-11-12-13-14-17-20-25-29-38(61)78-53-52(82-55-46(69)43(66)41(64)36(30-59)76-55)49(79-54-45(68)42(65)39(62)31(3)71-54)34(6)74-58(53)80-48-33(5)73-56-47(70)50(48)77-37(60)28-24-21-18-15-16-19-23-27-35(26-22-10-8-2)75-57-51(81-56)44(67)40(63)32(4)72-57/h31-36,39-59,62-70H,7-30H2,1-6H3/t31-,32+,33-,34-,35-,36+,39-,40-,41+,42+,43-,44-,45+,46+,47+,48-,49-,50-,51+,52+,53+,54-,55-,56-,57-,58-/m0/s1

Standard InChI Key:  VRJZDYSAMMGLKY-ARRVQHRPSA-N

Alternative Forms

1. Parent:

   

   ALA5173304

   [(2S,3R,4R,5S,6S)-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1183.43

Molecular Weight (Monoisotopic): 1182.6761

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References

1. Moreno-Velasco A, Flores-Tafoya PJ, Fragoso-Serrano M, Leitão SG, Pereda-Miranda R..  (2022)  Resin Glycosides from Operculina hamiltonii and Their Synergism with Vinblastine in Cancer Cells.,  85  (10.0): [PMID:36162138] [10.1021/acs.jnatprod.2c00594]

Source

Source(1):

• Scientific Literature