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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-hydroperoxy-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-6-en-2-yl]-2-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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 194e0d2e-ac4a-42b4-91fc-09b27a2e3b7a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-hydroperoxy-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-6-en-2-yl]-2-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=C)C(CCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)OO
SMILES (Isomeric) CC(=C)[C@H](CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(C[C@H]([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]([C@H](O6)CO)O)O)O)O)C)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)OO
InChI InChI=1S/C53H90O24/c1-22(2)27(77-68)12-16-53(8,76-47-42(67)38(63)36(61)30(73-47)21-70-45-40(65)33(58)26(57)20-69-45)24-11-14-51(6)23(24)9-10-32-50(5)17-25(56)44(49(3,4)31(50)13-15-52(32,51)7)75-48-43(39(64)35(60)29(19-55)72-48)74-46-41(66)37(62)34(59)28(18-54)71-46/h23-48,54-68H,1,9-21H2,2-8H3/t23-,24+,25-,26-,27+,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,50+,51-,52-,53+/m1/s1
InChI Key RBZHIDGURSJFBG-SHHRLESYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C53H90O24
Molecular Weight 1111.30 g/mol
Exact Mass 1110.58220373 g/mol
Topological Polar Surface Area (TPSA) 387.00 Ų
XlogP -0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(2R,3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-hydroperoxy-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-6-en-2-yl]-2-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.62% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.29% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.53% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.37% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 98.02% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.44% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.30% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.94% 97.09%
CHEMBL233 P35372 Mu opioid receptor 92.71% 97.93%
CHEMBL2581 P07339 Cathepsin D 92.24% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.10% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.10% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 89.47% 95.93%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 89.29% 95.83%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.93% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.69% 91.03%
CHEMBL2996 Q05655 Protein kinase C delta 88.63% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.53% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.13% 91.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.29% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.24% 86.33%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 87.08% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.77% 93.04%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.28% 92.78%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.94% 97.86%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.75% 97.53%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.64% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.16% 96.90%
CHEMBL237 P41145 Kappa opioid receptor 82.75% 98.10%
CHEMBL4581 P52732 Kinesin-like protein 1 82.58% 93.18%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.24% 95.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.19% 97.36%
CHEMBL1937 Q92769 Histone deacetylase 2 82.18% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.08% 94.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 81.86% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.48% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.78% 92.62%
CHEMBL206 P03372 Estrogen receptor alpha 80.60% 97.64%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.31% 97.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.16% 92.88%

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.
Gynostemma pentaphyllum

Cross-Links

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PubChem 163037183
LOTUS LTS0187365
wikiData Q105233447