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Entry
CA00852                                                            

Classification
Carotenoid Name
6-O-sec-Hydroxyaeginetoyl ajugol
IUPAC name
Formula
C30H46O13
Molecular Weight 
614.668 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
3 including one ketone (3 in total)
Number of
conjugated multiple bonds 
3 including one ketone (3 in total)
Isomers 
InChI
InChI=1S/C30H46O13/c1-15(6-10-30(39)27(2,3)19(32)7-9-29(30,5)38)12-20(33)41-17-13-28(4,37)21-16(17)8-11-40-25(21)43-26-24(36)23(35)22(34)18(14-31)42-26/h6,8,10-12,16-19,21-26,31-32,34-39H,7,9,13-14H2,1-5H3/b10-6+,15-12+
InChIKey
XAYXKOKRFVFDAF-KZZCYKBHSA-N
Canonical SMILES
OCC1OC(OC2OC=CC3C2C(C)(O)CC3OC(=O)/C=C(/C=C/C2(O)C(C)(O)CCC(C2(C)C)O)\C)C(C(C1O)O)O
XLogP
0.257
Hydrogen Bond donors
(Lipinski's definition)
8
Hydrogen Bond Acceptors
(Lipinski's definition)
13
LipinskiFailures
2
Complexity of molecule
0.315
Number of heavy atoms
43
TPSA
(Topological Polar Surface Area) 
215.830 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
    138195-45-6
    Links to other DB

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