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(2R,3S,4S,5R,6R)-6-[[(1S,2S,4S,5R,8R,10R,13S,14S,17R,18S,21R,22S,23S)-2,22-diacetyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3S,4S,5R,6S)-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 459596da-8cb9-4933-9542-0735a46ec821
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,3S,4S,5R,6R)-6-[[(1S,2S,4S,5R,8R,10R,13S,14S,17R,18S,21R,22S,23S)-2,22-diacetyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC=C(C)C(=O)OC1C(C23C(CC1(C)C)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2OC(=O)C)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC3O)OC(=O)C
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@H]1[C@H]([C@@]23[C@H](C[C@]4([C@@]5(CC[C@@H]6[C@]([C@@H]5CC[C@]4([C@H]2CC1(C)C)O[C@@H]3O)(CC[C@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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)OC(=O)C
InChI InChI=1S/C63H98O29/c1-13-24(2)51(79)91-48-49(83-27(5)67)63-32(20-57(48,6)7)62(92-56(63)80)19-15-31-59(10)17-16-33(58(8,9)30(59)14-18-60(31,11)61(62,12)21-34(63)82-26(4)66)86-55-47(90-53-42(75)39(72)36(69)28(22-64)84-53)44(43(76)45(88-55)50(77)78)87-54-46(40(73)37(70)29(23-65)85-54)89-52-41(74)38(71)35(68)25(3)81-52/h13,25,28-49,52-56,64-65,68-76,80H,14-23H2,1-12H3,(H,77,78)/b24-13-/t25-,28+,29-,30+,31+,32-,33-,34+,35-,36+,37-,38+,39+,40+,41+,42+,43+,44+,45-,46-,47-,48+,49-,52+,53+,54+,55-,56+,59-,60-,61+,62-,63+/m1/s1
InChI Key YUIUCMBNDXFYQY-PVMMUFQOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H98O29
Molecular Weight 1319.40 g/mol
Exact Mass 1318.61937708 g/mol
Topological Polar Surface Area (TPSA) 442.00 Ų
XlogP 1.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,4S,5R,6R)-6-[[(1S,2S,4S,5R,8R,10R,13S,14S,17R,18S,21R,22S,23S)-2,22-diacetyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3S,4S,5R,6S)-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 97.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.02% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.28% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 93.44% 91.24%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.05% 97.36%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.98% 93.00%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 92.07% 97.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.10% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 88.29% 98.10%
CHEMBL5255 O00206 Toll-like receptor 4 86.31% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.91% 91.07%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.90% 91.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.49% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.42% 95.89%
CHEMBL2581 P07339 Cathepsin D 85.39% 98.95%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.30% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.55% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.03% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.92% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.88% 99.17%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 83.71% 95.36%
CHEMBL4302 P08183 P-glycoprotein 1 83.45% 92.98%
CHEMBL340 P08684 Cytochrome P450 3A4 82.91% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.75% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.55% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.89% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 81.87% 94.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.69% 100.00%
CHEMBL233 P35372 Mu opioid receptor 81.61% 97.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.45% 100.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.26% 98.99%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.22% 94.33%

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.
Maesa lanceolata

Cross-Links

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PubChem 162973941
LOTUS LTS0163622
wikiData Q105363016