[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

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Internal ID fdca1b61-0645-4e1e-97ed-ba5d1540707d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
SMILES (Isomeric) C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)C
InChI InChI=1S/C54H88O25/c1-49(2)11-13-54(48(71)79-46-39(69)36(66)33(63)27(19-57)74-46)14-12-52(5)22(23(54)15-49)7-8-30-50(3)16-24(60)43(51(4,21-59)29(50)9-10-53(30,52)6)78-47-40(70)42(77-45-38(68)35(65)32(62)26(18-56)73-45)41(28(20-58)75-47)76-44-37(67)34(64)31(61)25(17-55)72-44/h7,23-47,55-70H,8-21H2,1-6H3/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-,50-,51-,52+,53+,54-/m0/s1
InChI Key IABPJLDUJGJTQI-URKPEZQBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H88O25
Molecular Weight 1137.30 g/mol
Exact Mass 1136.56146829 g/mol
Topological Polar Surface Area (TPSA) 415.00 Ų
XlogP -1.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 98.97% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.42% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.19% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.78% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.54% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.35% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.30% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.63% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.76% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.65% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.93% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.70% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.27% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 82.10% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.73% 91.07%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.29% 95.00%
CHEMBL2581 P07339 Cathepsin D 80.76% 98.95%

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.
Phytolacca dodecandra

Cross-Links

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PubChem 21606137
LOTUS LTS0075243
wikiData Q105036009