Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA00850   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA00850                                                            

Classification
Carotenoid Name
Neorehmannioside
IUPAC name (2S,5R,6R)-5-beta-D-glucopyranosyl-5,6-hydro-11-apo-beta-caroten-2,611-triol
Formula
C21H36O9
Molecular Weight 
432.498 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
2
Number of
conjugated multiple bonds 
2
Isomers 
InChI
InChI=1S/C21H36O9/c1-12(7-10-22)5-9-21(28)19(2,3)14(24)6-8-20(21,4)30-18-17(27)16(26)15(25)13(11-23)29-18/h5,7,9,13-18,22-28H,6,8,10-11H2,1-4H3/b9-5+,12-7+/t13-,14+,15-,16+,17-,18+,20-,21-/m1/s1
InChIKey
RJNOWCISCKYSDF-UGNFREKHSA-N
Canonical SMILES
OC/C=C(/C=C/[C@]1(O)[C@@](C)(CC[C@@H](C1(C)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)\C
XLogP
-0.633
Hydrogen Bond donors
(Lipinski's definition)
7
Hydrogen Bond Acceptors
(Lipinski's definition)
9
LipinskiFailures
1
Complexity of molecule
0.197
Number of heavy atoms
30
TPSA
(Topological Polar Surface Area) 
160.070 Å2
Source organisms
Rehmannia glutinosa (Ref.172) - Land plant: Chinese foxglove
References
  • Ref.172 : Fu, Guang-Miao; Shi, She-Po; Ip, Fanny C. F.; Pang, Hai-Hong; Ip, Nancy Y.; Natural Product Research Volume25, Issue13, pp.1213-1218, 2011, CODEN:NPRAAT ISSN:1478-6419 DOI:10.1080/14786419.2010.5, "A new carotenoid glycoside from Rehmannia glutinosa".
  • CAS
    1333387-64-6
    Links to other DB

       Search other references with Google Scholar