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Attenoside

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 209ffbbf-8494-4fd2-ada3-8a44692f3eea
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(3S,6E,10E,14Z)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C)(CCC=C(C)CCC=C(C)CCC=C(C)COC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)C=C)CO)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C)CO)O)O)O
InChI InChI=1S/C44H74O21/c1-7-44(6,65-42-37(57)34(54)38(27(19-47)62-42)63-40-35(55)31(51)28(48)24(5)59-40)16-10-15-22(3)12-8-11-21(2)13-9-14-23(4)20-58-43-39(33(53)30(50)26(18-46)61-43)64-41-36(56)32(52)29(49)25(17-45)60-41/h7,11,14-15,24-43,45-57H,1,8-10,12-13,16-20H2,2-6H3/b21-11+,22-15+,23-14-/t24-,25+,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,36+,37+,38+,39+,40-,41-,42-,43+,44+/m0/s1
InChI Key CWAXZXSFUDEMIX-ZIKBFGBNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H74O21
Molecular Weight 939.00 g/mol
Exact Mass 938.47225936 g/mol
Topological Polar Surface Area (TPSA) 337.00 Ų
XlogP -1.20

Synonyms

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(2Z,6E,10E,14S)-14-{[4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl 2-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
CHEBI:67236
Q27135709
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(3S,6E,10E,14Z)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

2D Structure

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2D Structure of Attenoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.06% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.64% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 92.86% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.88% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.09% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.60% 86.33%
CHEMBL3589 P55263 Adenosine kinase 88.56% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.32% 99.17%
CHEMBL2581 P07339 Cathepsin D 87.36% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.61% 97.29%
CHEMBL1951 P21397 Monoamine oxidase A 81.61% 91.49%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.54% 92.08%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.07% 97.47%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Nicotiana attenuata

Cross-Links

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PubChem 16091058
LOTUS LTS0056489
wikiData Q27135709