PlantaeDB Logo
Login Sign-up

[5-Acetyloxy-6-[[5,10-diacetyloxy-4a,9-bis(acetyloxymethyl)-4-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]-2-methyl-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate

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

Top
Internal ID a907122f-c2ec-4b45-97f2-ef3670b6608d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [5-acetyloxy-6-[[5,10-diacetyloxy-4a,9-bis(acetyloxymethyl)-4-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]-2-methyl-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)OC(=O)C)OC2C(C3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3OC(=O)C)C)C)(C)COC(=O)C)OC(=O)C)C)COC(=O)C)O)C
SMILES (Isomeric) CC=C(C)C(=O)OC1C(OC(C(C1OC(=O)C(=CC)C)OC(=O)C)OC2C(C3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3OC(=O)C)C)C)(C)COC(=O)C)OC(=O)C)C)COC(=O)C)O)C
InChI InChI=1S/C56H82O17/c1-17-29(3)48(63)71-43-31(5)67-50(45(70-36(10)61)44(43)72-49(64)30(4)18-2)73-47-46(62)56(28-66-33(7)58)38(25-51(47,11)12)37-19-20-40-52(13)23-22-41(68-34(8)59)53(14,27-65-32(6)57)39(52)21-24-54(40,15)55(37,16)26-42(56)69-35(9)60/h17-19,31,38-47,50,62H,20-28H2,1-16H3
InChI Key MDNNMIVJYSYULQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C56H82O17
Molecular Weight 1027.20 g/mol
Exact Mass 1026.55520114 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP 8.20

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [5-Acetyloxy-6-[[5,10-diacetyloxy-4a,9-bis(acetyloxymethyl)-4-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]-2-methyl-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.63% 96.09%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 97.20% 91.65%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.87% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.60% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.68% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.10% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.59% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 87.79% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.14% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.00% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.99% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.13% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.23% 94.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.17% 93.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.92% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.49% 97.09%
CHEMBL1859 O95180 Voltage-gated T-type calcium channel alpha-1H subunit 81.07% 98.57%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.94% 92.94%

Plants that contains it

Top
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.
Napoleonaea imperialis

Cross-Links

Top
PubChem 162844621
LOTUS LTS0203903
wikiData Q105161849