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Clethroidoside D

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 f579b71c-1c89-4d3a-8400-a92b7634cb8b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,4S,5R,8R,10S,13R,14R,17S,18R)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one
SMILES (Canonical) CC1(CCC23COC4(C2C1)CCC5C6(CCC(C(C6CCC5(C4(CC3=O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(CC(=O)[C@@]6([C@H]4CC(CC6)(C)C)CO5)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI InChI=1S/C52H84O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-65-42/h23-29,31-45,53-55,57-64H,8-22H2,1-7H3/t23-,24-,25-,26+,27+,28-,29-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,48+,49-,50+,51-,52+/m1/s1
InChI Key LXYNMISGVPYMHU-LGZUVIOGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C52H84O21
Molecular Weight 1045.20 g/mol
Exact Mass 1044.55050968 g/mol
Topological Polar Surface Area (TPSA) 323.00 Ų
XlogP 0.20

Synonyms

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CHEBI:69604
CHEMBL1927849
DTXSID501100537
Q27137947
(3beta)-16-oxo-13,28-epoxyoleanan-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside
1335200-67-3
3-O-beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-13beta,28-epoxy-3beta-hydroxyolean-16-one
Oleanan-16-one, 13,28-epoxy-3-[(O-beta-D-xylopyranosyl-(1-->2)-O-beta-D-glucopyranosyl-(1-->4)-O-[beta-D-glucopyranosyl-(1-->2)]-alpha-L-arabinopyranosyl)oxy]-, (3beta)-

2D Structure

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2D Structure of Clethroidoside D

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 98.08% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 93.93% 94.75%
CHEMBL2581 P07339 Cathepsin D 92.66% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.99% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.54% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.34% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.84% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 85.92% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.28% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.71% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.71% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.09% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.43% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 83.37% 92.97%
CHEMBL220 P22303 Acetylcholinesterase 83.29% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.92% 91.07%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.50% 93.04%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.47% 95.83%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.36% 97.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.62% 92.62%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.04% 82.69%
CHEMBL259 P32245 Melanocortin receptor 4 80.51% 95.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.24% 97.14%

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.
Lysimachia clethroides

Cross-Links

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PubChem 56598062
NPASS NPC273189
ChEMBL CHEMBL1927849
LOTUS LTS0008062
wikiData Q27137947