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6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-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 fc14f21b-a69a-456e-908d-4c9daadb0a66
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-2-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(C(=O)OC)O)OCC(=O)OC)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(C(=O)OC)O)OCC(=O)OC)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
InChI InChI=1S/C49H76O20/c1-44(2)16-18-49(43(61)69-41-32(54)31(53)30(52)25(21-50)65-41)19-17-47(6)23(24(49)20-44)10-11-27-46(5)14-13-28(45(3,4)26(46)12-15-48(27,47)7)66-42-34(56)36(33(55)37(68-42)38(58)59)67-40(35(57)39(60)63-9)64-22-29(51)62-8/h10,24-28,30-37,40-42,50,52-57H,11-22H2,1-9H3,(H,58,59)
InChI Key QREVWGPFOUVYSF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H76O20
Molecular Weight 985.10 g/mol
Exact Mass 984.49299481 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP 4.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[2-hydroxy-3-methoxy-1-(2-methoxy-2-oxoethoxy)-3-oxopropoxy]oxane-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.37% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.10% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.91% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.24% 99.17%
CHEMBL2581 P07339 Cathepsin D 89.52% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.24% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 86.84% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.54% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.07% 95.89%
CHEMBL5028 O14672 ADAM10 84.79% 97.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.39% 86.92%
CHEMBL237 P41145 Kappa opioid receptor 84.01% 98.10%
CHEMBL221 P23219 Cyclooxygenase-1 83.44% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.80% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.15% 96.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.50% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.25% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.12% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.66% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.34% 94.08%

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.
Achyranthes bidentata

Cross-Links

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PubChem 76514305
LOTUS LTS0213722
wikiData Q105226259