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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-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 006d1714-4deb-44a0-8839-03993768a7de
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-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric) CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)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)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C
InChI InChI=1S/C54H92O24/c1-22(2)10-9-13-54(8,78-49-44(40(68)36(64)29(21-58)75-49)77-47-42(70)38(66)34(62)27(19-56)73-47)23-11-15-52(6)32(23)24(59)16-30-51(5)14-12-31(60)50(3,4)45(51)25(17-53(30,52)7)71-48-43(39(67)35(63)28(20-57)74-48)76-46-41(69)37(65)33(61)26(18-55)72-46/h10,23-49,55-70H,9,11-21H2,1-8H3/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+,49-,51+,52+,53+,54-/m0/s1
InChI Key OIBDCWWIVJNUJB-QLGZMCKVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H92O24
Molecular Weight 1125.30 g/mol
Exact Mass 1124.59785380 g/mol
Topological Polar Surface Area (TPSA) 398.00 Ų
XlogP -0.50

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-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.50% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.24% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.65% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.91% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.22% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.60% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.31% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.42% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.38% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.25% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.25% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.49% 92.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.09% 97.36%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.56% 95.58%
CHEMBL1977 P11473 Vitamin D receptor 84.12% 99.43%
CHEMBL259 P32245 Melanocortin receptor 4 83.83% 95.38%
CHEMBL1937 Q92769 Histone deacetylase 2 83.20% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.33% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.59% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.42% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.24% 100.00%
CHEMBL2581 P07339 Cathepsin D 81.17% 98.95%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.89% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.45% 97.14%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 80.10% 92.86%

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.
Cota triumfetti
Panax notoginseng

Cross-Links

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PubChem 162925956
LOTUS LTS0135943
wikiData Q104937586