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(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3R,8R,9S,10R,12S,13R,14R,17S)-3-[(2R,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-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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 5ec94209-3d7c-464c-9430-5cd6d3ca120b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3R,8R,9S,10R,12S,13R,14R,17S)-3-[(2R,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-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC=C4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)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(CC=C4[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]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C
InChI InChI=1S/C54H90O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,12,24-29,31-49,55-69H,9,11,13-22H2,1-8H3/t24-,25-,26+,27+,28+,29+,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 NOZSUDZZDUHAGF-GOFXJAPBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H90O23
Molecular Weight 1107.30 g/mol
Exact Mass 1106.58728911 g/mol
Topological Polar Surface Area (TPSA) 377.00 Ų
XlogP -0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3R,8R,9S,10R,12S,13R,14R,17S)-3-[(2R,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-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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 98.90% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.85% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.38% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.30% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.24% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.83% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 90.34% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.24% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.96% 92.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.90% 97.36%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.32% 95.50%
CHEMBL2581 P07339 Cathepsin D 87.30% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.19% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.46% 96.90%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.14% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.64% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.45% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.23% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.54% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 82.53% 95.38%
CHEMBL5028 O14672 ADAM10 81.21% 97.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.11% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.47% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.13% 100.00%

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.
Panax notoginseng

Cross-Links

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PubChem 163194317
LOTUS LTS0022139
wikiData Q105182920