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ethyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8a-(acetyloxymethyl)-10-[(2S,3R,4S,5S)-3-acetyloxy-5-[(E)-2-methylbut-2-enoyl]oxy-4-[2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoyl]oxyoxan-2-yl]oxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxane-2-carboxylate

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 3f738fd2-5dca-40ae-bc8d-33f64c1cf767
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name ethyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8a-(acetyloxymethyl)-10-[(2S,3R,4S,5S)-3-acetyloxy-5-[(E)-2-methylbut-2-enoyl]oxy-4-[2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoyl]oxyoxan-2-yl]oxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxane-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C92H132O40/c1-26-41(4)79(106)115-44(7)43(6)81(108)128-68-58(124-80(107)42(5)27-2)39-113-83(73(68)120-52(15)100)132-77-78(123-55(18)103)92(40-114-47(10)95)57(35-87(77,19)20)56-29-30-62-89(23)33-32-64(88(21,22)61(89)31-34-90(62,24)91(56,25)36-63(92)104)127-86-74(131-85-76(122-54(17)102)72(119-51(14)99)67(117-49(12)97)60(126-85)38-112-46(9)94)69(65(105)70(130-86)82(109)110-28-3)129-84-75(121-53(16)101)71(118-50(13)98)66(116-48(11)96)59(125-84)37-111-45(8)93/h26-27,29,43-44,57-78,83-86,104-105H,28,30-40H2,1-25H3/b41-26+,42-27+/t43?,44?,57-,58-,59+,60+,61-,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,83-,84-,85-,86+,89-,90+,91+,92-/m0/s1
InChI Key YDDVJVNVJWDITB-JQVWCIMJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C92H132O40
Molecular Weight 1878.00 g/mol
Exact Mass 1876.8294890 g/mol
Topological Polar Surface Area (TPSA) 509.00 Ų
XlogP 8.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of ethyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8a-(acetyloxymethyl)-10-[(2S,3R,4S,5S)-3-acetyloxy-5-[(E)-2-methylbut-2-enoyl]oxy-4-[2-methyl-3-[(E)-2-methylbut-2-enoyl]oxybutanoyl]oxyoxan-2-yl]oxy-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy]oxane-2-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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.97% 94.45%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 97.83% 91.65%
CHEMBL221 P23219 Cyclooxygenase-1 97.00% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.80% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.03% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.09% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.88% 98.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 91.27% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.05% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.31% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 89.92% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.15% 95.89%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.08% 95.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.91% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.72% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.61% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.81% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 86.45% 94.75%
CHEMBL5028 O14672 ADAM10 86.42% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 85.63% 94.73%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.46% 82.69%
CHEMBL226 P30542 Adenosine A1 receptor 85.42% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.35% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.33% 96.21%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.72% 96.47%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.20% 94.00%
CHEMBL1871 P10275 Androgen Receptor 83.13% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.99% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.74% 97.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.73% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.99% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.73% 93.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.42% 89.67%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.27% 98.75%
CHEMBL5957 P21589 5'-nucleotidase 80.56% 97.78%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.25% 96.90%

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.
Petersianthus macrocarpus

Cross-Links

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PubChem 101636142
LOTUS LTS0071230
wikiData Q105346693