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(3S,5S,8R,9S,10S,13S,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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 2054f531-bc21-4965-b24c-9269e1eea02a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3S,5S,8R,9S,10S,13S,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C=O)C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C
SMILES (Isomeric) CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C=O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O)C
InChI InChI=1S/C52H86O21/c1-24(2)9-8-15-51(7,73-46-42(65)38(61)37(60)30(70-46)22-68-44-40(63)34(57)27(55)20-66-44)26-12-16-49(5)25(26)10-11-32-50(49,6)17-13-31-48(3,4)33(14-18-52(31,32)23-54)71-47-43(39(62)36(59)29(19-53)69-47)72-45-41(64)35(58)28(56)21-67-45/h9,23,25-47,53,55-65H,8,10-22H2,1-7H3/t25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,49+,50+,51-,52+/m0/s1
InChI Key XNDJRRFGAUDUDG-WWFSPEJWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H86O21
Molecular Weight 1047.20 g/mol
Exact Mass 1046.56615975 g/mol
Topological Polar Surface Area (TPSA) 334.00 Ų
XlogP 0.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5S,8R,9S,10S,13S,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

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 97.97% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.51% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.71% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.38% 96.61%
CHEMBL1951 P21397 Monoamine oxidase A 91.26% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.49% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.42% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.25% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 90.24% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.97% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.72% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.70% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.77% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.45% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.95% 97.36%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.16% 97.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.51% 92.94%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.07% 96.90%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.49% 92.88%
CHEMBL1937 Q92769 Histone deacetylase 2 84.29% 94.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.24% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.12% 95.56%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.02% 92.78%
CHEMBL233 P35372 Mu opioid receptor 82.94% 97.93%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.69% 89.34%
CHEMBL5028 O14672 ADAM10 82.50% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.17% 89.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.07% 97.53%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.85% 92.62%
CHEMBL2581 P07339 Cathepsin D 81.70% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.70% 94.33%
CHEMBL259 P32245 Melanocortin receptor 4 81.63% 95.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.10% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 80.01% 92.50%

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.
Gymnema sylvestre

Cross-Links

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PubChem 162982546
LOTUS LTS0160147
wikiData Q105331572