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(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-acetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

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 087852f2-49fa-442b-b8c1-aa4046c6f927
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-acetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC=C(C)C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)OC9C(C(C(C(O9)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)OC(=O)C)CO)(C)C
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)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)C)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)C)C)OC(=O)C)CO)(C)C
InChI InChI=1S/C67H106O30/c1-13-26(2)56(85)91-37-21-62(6,7)20-31-30-14-15-35-64(10)18-17-36(63(8,9)34(64)16-19-65(35,11)66(30,12)22-38(88-29(5)71)67(31,37)25-70)92-61-54(97-58-48(81)44(77)41(74)32(23-68)89-58)50(49(82)51(94-61)55(83)84)93-60-53(46(79)42(75)33(24-69)90-60)96-59-52(45(78)40(73)28(4)87-59)95-57-47(80)43(76)39(72)27(3)86-57/h13-14,27-28,31-54,57-61,68-70,72-82H,15-25H2,1-12H3,(H,83,84)/b26-13-/t27-,28-,31-,32+,33+,34-,35+,36-,37-,38+,39-,40-,41-,42-,43+,44-,45+,46-,47+,48+,49-,50-,51-,52+,53+,54+,57-,58+,59+,60-,61+,64-,65+,66+,67+/m0/s1
InChI Key DMEKIQJMBMEDLM-QPJCALFGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C67H106O30
Molecular Weight 1391.50 g/mol
Exact Mass 1390.67689196 g/mol
Topological Polar Surface Area (TPSA) 465.00 Ų
XlogP 0.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-acetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-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 98.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.33% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.08% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.90% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 91.99% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.54% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.52% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.03% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.18% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.06% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.38% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.94% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.42% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.73% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.90% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.47% 95.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.05% 89.44%

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.
Maesa laxiflora

Cross-Links

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PubChem 162803086
LOTUS LTS0046931
wikiData Q104985044