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(2R,3R,4R,5R,6S)-6-[[(3S,4S,4aS,6aR,6bR,8aR,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-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 92ba8408-a14a-4d3f-87f4-a5dcdbcfe70a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,3R,4R,5R,6S)-6-[[(3S,4S,4aS,6aR,6bR,8aR,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(CO3)O)O)OC4C(C(C(CO4)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)C)O)OC1C(C(C(CO1)O)O)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@@H]([C@@H](CO3)O)O)O[C@@H]4[C@@H]([C@@H]([C@@H](CO4)O)O)O)OC(=O)[C@]56CC[C@]7(C(=CC[C@@H]8[C@]7(CC[C@H]9[C@]8(CC[C@@H]([C@@]9(C)C=O)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C(=O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@H]([C@H]([C@H](CO1)O)O)O)O)C)C)[C@@H]5CC(CC6)(C)C)C)C)O)O[C@H]1[C@H]([C@H]([C@H](CO1)O)O)O)O
InChI InChI=1S/C80H126O44/c1-27-40(88)58(118-65-48(96)41(89)31(84)22-107-65)54(102)70(111-27)116-56-28(2)112-73(61(53(56)101)121-72-60(44(92)34(87)25-110-72)120-67-50(98)43(91)33(86)24-109-67)124-74(106)80-17-15-75(3,4)19-30(80)29-9-10-38-76(5)13-12-39(77(6,26-83)37(76)11-14-79(38,8)78(29,7)16-18-80)115-71-55(103)59(119-66-49(97)42(90)32(85)23-108-66)62(63(123-71)64(104)105)122-69-52(100)47(95)57(36(21-82)114-69)117-68-51(99)46(94)45(93)35(20-81)113-68/h9,26-28,30-63,65-73,81-82,84-103H,10-25H2,1-8H3,(H,104,105)/t27-,28-,30+,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41+,42+,43-,44-,45-,46+,47+,48+,49+,50-,51-,52+,53+,54+,55-,56+,57-,58+,59-,60-,61-,62-,63-,65+,66+,67-,68-,69+,70-,71+,72-,73+,76-,77+,78+,79-,80-/m1/s1
InChI Key LAHSXXNOJMWHBH-WVPBMNGESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C80H126O44
Molecular Weight 1791.80 g/mol
Exact Mass 1790.7621973 g/mol
Topological Polar Surface Area (TPSA) 683.00 Ų
XlogP -8.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4R,5R,6S)-6-[[(3S,4S,4aS,6aR,6bR,8aR,12aS,14aS,14bS)-8a-[(2S,3R,4S,5R,6R)-5-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-[(2R,3R,4R,5R)-4,5-dihydroxy-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-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 98.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.47% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.05% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.13% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.39% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.08% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.51% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.84% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.34% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.76% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.04% 93.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.09% 86.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.52% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.25% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 85.05% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.49% 95.50%
CHEMBL5028 O14672 ADAM10 83.95% 97.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.44% 97.33%

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.
Gypsophila paniculata

Cross-Links

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PubChem 154496714
LOTUS LTS0175857
wikiData Q105148652