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Entry |
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Classification |
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Carotenoid Name
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6-O-sec-Hydroxyaeginetoyl ajugol
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IUPAC name |
(2R,5S,6S)-2,5,6-Trihydroxy-5,6-dihydro-11-beta-iridoid-glycosyloxy-11-apo-beta-11-one
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Formula |
C30H46O13
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Molecular Weight |
614.668 g/mol
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Structure |
Search similar carotenoids
Mol file
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Carotenoid DB Fingerprints |
Predict biological activities of this carotenoid
(2R,5S,6S), 2-OH, 5-OH, 6-OH, 5,6+H, 11-Glc, 11-apo, 11=O, beta
( Help )
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Biological functions/Properties |
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Number of
conjugated double bonds |
3 including one ketone (3 in total)
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Number of
conjugated multiple bonds |
3 including one ketone (3 in total)
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Isomers |
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InChI |
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InChIKey |
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Canonical SMILES |
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XLogP |
-
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Hydrogen Bond donors
(Lipinski's definition) |
3
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Hydrogen Bond Acceptors
(Lipinski's definition) |
18
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| LipinskiFailures |
2
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| Complexity of molecule |
0.538
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| Number of heavy atoms |
65
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TPSA
(Topological Polar Surface Area) |
140.980 Å2
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Reaction |
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Pathway |
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Major carotenoid information |
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Minor carotenoid information |
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Source organisms |
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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".
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CAS |
138195-45-6
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Links to other DB |
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