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Trillenoside A

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 caebb6e4-2eaa-4deb-a76c-c13783163e00
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 14-[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3',4',16-trihydroxy-7-(hydroxymethyl)-5',13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one
SMILES (Canonical) CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)OC2C(C(CO2)(CO)O)O)O)C)CO)C(C1O)O
SMILES (Isomeric) CC1COC2(C(C3C(O2)C(=O)C4=C3CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)OC2C(C(CO2)(CO)O)O)O)C)CO)C(C1O)O
InChI InChI=1S/C47H70O24/c1-16-11-65-47(39(59)29(16)53)23(10-48)28-21-6-7-22-20(27(21)32(56)36(28)71-47)5-4-18-8-19(50)9-26(45(18,22)3)67-43-38(35(25(52)13-63-43)68-41-33(57)31(55)24(51)12-62-41)70-42-34(58)37(30(54)17(2)66-42)69-44-40(60)46(61,14-49)15-64-44/h4,16-17,19-20,22-26,28-31,33-44,48-55,57-61H,5-15H2,1-3H3
InChI Key DDFDNHCZISHVDX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H70O24
Molecular Weight 1019.00 g/mol
Exact Mass 1018.42570310 g/mol
Topological Polar Surface Area (TPSA) 372.00 Ų
XlogP -5.90

Synonyms

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14-[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3',4',16-trihydroxy-7-(hydroxymethyl)-5',13-dimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one
58809-09-9

2D Structure

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2D Structure of Trillenoside A

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%
CHEMBL226 P30542 Adenosine A1 receptor 99.02% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.86% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.89% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.35% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.03% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.79% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.67% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.74% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.46% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.29% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.86% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.13% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.14% 91.07%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.68% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.62% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.39% 92.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.23% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.93% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.41% 96.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.90% 97.53%
CHEMBL340 P08684 Cytochrome P450 3A4 81.47% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.46% 94.45%

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.
Trillium tschonoskii

Cross-Links

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PubChem 73319444
LOTUS LTS0186211
wikiData Q104976296