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(2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-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 868750b8-2466-42d2-8cc2-1466164b6077
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(CO)C(=O)O)OC(=O)C6(C7CCC8(C(C7(CC(C6O)O)C)CC=C9C8(CCC3(C9C(C(CC3)C)(C)O)C(=O)OC3C(C(C(C(O3)COC)O)O)O)C)C)C)O)C)C)C2C1(C)O)C)COC1C(C(C(C(O1)COC)O)O)O
SMILES (Isomeric) C[C@@H]1CC[C@]2(CC[C@]3(C(=CC[C@H]4[C@@]3(CC[C@H]5[C@@]4(C[C@H]([C@H]([C@]5(CO)C(=O)O)OC(=O)[C@]6([C@H]7CC[C@]8([C@@H]([C@]7(C[C@H]([C@@H]6O)O)C)CC=C9[C@@]8(CC[C@]3([C@H]9[C@]([C@@H](CC3)C)(C)O)C(=O)O[C@@H]3[C@@H]([C@H]([C@H]([C@@H](O3)COC)O)O)O)C)C)C)O)C)C)[C@@H]2[C@]1(C)O)C)CO[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)COC)O)O)O
InChI InChI=1S/C74H116O23/c1-36-18-24-72(35-93-58-52(82)50(80)48(78)42(94-58)32-91-12)28-26-65(5)38(54(72)70(36,10)89)14-16-45-64(4)31-41(77)57(74(34-75,60(85)86)47(64)21-23-68(45,65)8)96-61(87)69(9)46-20-22-67(7)44(63(46,3)30-40(76)56(69)84)17-15-39-55-71(11,90)37(2)19-25-73(55,29-27-66(39,67)6)62(88)97-59-53(83)51(81)49(79)43(95-59)33-92-13/h14-15,36-37,40-59,75-84,89-90H,16-35H2,1-13H3,(H,85,86)/t36-,37-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52-,53-,54-,55-,56+,57-,58+,59-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72+,73-,74-/m1/s1
InChI Key DFVDQMZECGJYOK-NIUBRSCKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C74H116O23
Molecular Weight 1373.70 g/mol
Exact Mass 1372.79073994 g/mol
Topological Polar Surface Area (TPSA) 379.00 Ų
XlogP 4.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-3-[(2R,3R,4S,4aS,6aS,6bR,8aR,11R,12R,12aS,14aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-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 99.22% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.67% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.89% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.48% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.18% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.14% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.15% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.08% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.93% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.05% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 87.81% 92.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.31% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.14% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.93% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.91% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.45% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.42% 95.93%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.08% 96.90%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.93% 91.07%
CHEMBL5028 O14672 ADAM10 83.44% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.55% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 82.22% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.87% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.52% 82.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.77% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.48% 94.00%

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.
Rubus pungens

Cross-Links

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PubChem 101057267
LOTUS LTS0069627
wikiData Q104978344