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

Details

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Internal ID 064b3427-34f6-4508-915b-806d009be3b3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (1S,4aS,6aS,6aR,6bR,8aS,10R,11R,12aS,14bS)-10-[(2R,3R,4S,5R,6R)-3-[(2S,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C2C3=CCC4C(C3(CCC2(CCC1=C)C(=O)O)C)(CCC5C4(CC(C(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C
SMILES (Isomeric) C[C@H]1[C@H]2C3=CC[C@@H]4[C@]([C@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CC[C@H]5[C@]4(C[C@H]([C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O)O[C@H]8[C@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@H]([C@H]([C@H]([C@@H](O9)CO)O)O)O)O)C)C
InChI InChI=1S/C52H82O22/c1-21-10-13-52(47(65)66)15-14-50(6)23(31(52)22(21)2)8-9-30-49(5)16-24(55)42(48(3,4)29(49)11-12-51(30,50)7)74-46-41(39(35(61)28(18-54)70-46)71-43-37(63)32(58)25(56)19-67-43)73-45-40(33(59)26(57)20-68-45)72-44-38(64)36(62)34(60)27(17-53)69-44/h8,22,24-46,53-64H,1,9-20H2,2-7H3,(H,65,66)/t22-,24-,25-,26+,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41-,42+,43+,44+,45+,46+,49-,50+,51-,52+/m1/s1
InChI Key ZXFONKIYGADSKA-GMOUYKFSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H82O22
Molecular Weight 1059.20 g/mol
Exact Mass 1058.52977424 g/mol
Topological Polar Surface Area (TPSA) 354.00 Ų
XlogP -0.70

Synonyms

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There are no found synonyms.

2D Structure

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

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 98.75% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.67% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.17% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.83% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.82% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.48% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.23% 96.21%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.48% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.69% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.55% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.51% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.07% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.00% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.93% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.80% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 83.41% 92.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.37% 95.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.35% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.05% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.90% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.68% 93.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.18% 95.50%
CHEMBL233 P35372 Mu opioid receptor 80.18% 97.93%

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.
Alternanthera sessilis

Cross-Links

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PubChem 162849445
LOTUS LTS0080290
wikiData Q105385497