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5-[4,5-Dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]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 6e58e3f1-aeee-4ef0-9c86-3c1940a2871d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 5-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H88O23/c1-22-31(58)34(61)40(67)46(71-22)76-42-36(63)33(60)26(20-70-45-39(66)35(62)32(59)25(19-55)72-45)73-47(42)77-43-38(65)37(64)41(44(68)69)75-48(43)74-30-12-13-51(5)27(52(30,6)21-56)11-14-54(8)28(51)10-9-23-24-17-49(2,3)18-29(57)50(24,4)15-16-53(23,54)7/h9,22,24-43,45-48,55-67H,10-21H2,1-8H3,(H,68,69)
InChI Key YFTSOURHGHOKQW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H88O23
Molecular Weight 1105.30 g/mol
Exact Mass 1104.57163905 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP 0.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[4,5-Dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]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
CHEMBL3714130 P46095 G-protein coupled receptor 6 97.68% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.65% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.31% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.73% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.60% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.87% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.50% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.46% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.01% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.51% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.17% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.94% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.48% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.13% 92.50%
CHEMBL5028 O14672 ADAM10 83.10% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.88% 99.17%
CHEMBL2581 P07339 Cathepsin D 82.48% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.78% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.75% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.22% 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.
Crotalaria albida

Cross-Links

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PubChem 162977114
LOTUS LTS0079359
wikiData Q105347801