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Symplocososide Y

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 335eb922-b69c-4b9b-966b-96512541a18a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4-acetyloxy-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H94O23/c1-11-30(2)54(77)86-53-52(83-41(69)20-17-32-15-13-12-14-16-32)58(4,5)25-34-33-18-19-39-60(8)23-22-40(59(6,7)38(60)21-24-61(39,9)62(33,10)50(75)51(76)63(34,53)29-67)82-57-49(85-56-46(74)44(72)42(70)35(26-64)79-56)48(78-31(3)68)47(37(28-66)81-57)84-55-45(73)43(71)36(27-65)80-55/h12-18,20,30,34-40,42-53,55-57,64-67,70-76H,11,19,21-29H2,1-10H3/b20-17+/t30?,34-,35+,36-,37+,38-,39+,40-,42+,43-,44-,45+,46+,47+,48-,49+,50-,51+,52-,53-,55-,56-,57-,60-,61+,62-,63-/m0/s1
InChI Key UJFRKAOKBZHQTO-JKVFELHRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C63H94O23
Molecular Weight 1219.40 g/mol
Exact Mass 1218.61858924 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP 4.20

Synonyms

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RefChem:186965
((3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2R,3R,4S,5R,6R)-4-acetyloxy-5-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5,6-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-((E)-3-phenylprop-2-enoyl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl) 2-methylbutanoate
[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4-acetyloxy-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate
CHEMBL451013

2D Structure

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2D Structure of Symplocososide Y

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 99.27% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 97.59% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.36% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.27% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.00% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.98% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.37% 94.45%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.32% 94.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.53% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.82% 95.50%
CHEMBL5028 O14672 ADAM10 89.26% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.31% 96.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 88.19% 91.65%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.78% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.20% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.19% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.36% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.16% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.89% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.69% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 83.17% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.94% 92.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.68% 94.23%
CHEMBL3401 O75469 Pregnane X receptor 82.31% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.13% 96.47%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.80% 95.83%

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.
Symplocos paniculata

Cross-Links

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PubChem 44566496
NPASS NPC473755
ChEMBL CHEMBL451013
LOTUS LTS0038648
wikiData Q105273915