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2-[[6-[[8,9-Dihydroxy-8a-(hydroxymethyl)-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]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

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 e1a5f6ef-2b00-403b-9394-fefab67bed5a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[[6-[[8,9-dihydroxy-8a-(hydroxymethyl)-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]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7O)(C)C)CO)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7O)(C)C)CO)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C48H80O18/c1-21-31(53)34(56)37(59)40(62-21)61-19-25-33(55)36(58)39(66-41-38(60)35(57)32(54)24(18-49)63-41)42(64-25)65-30-12-13-45(6)26(44(30,4)5)11-14-46(7)27(45)10-9-22-23-15-43(2,3)16-28(51)48(23,20-50)29(52)17-47(22,46)8/h9,21,23-42,49-60H,10-20H2,1-8H3
InChI Key WXPSXXVPIABTDL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O18
Molecular Weight 945.10 g/mol
Exact Mass 944.53446570 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 1.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[6-[[8,9-Dihydroxy-8a-(hydroxymethyl)-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]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

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 98.45% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.01% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.14% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.51% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 91.10% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.93% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.55% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.51% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.41% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 88.01% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.33% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.63% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.55% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.46% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.09% 89.00%
CHEMBL2581 P07339 Cathepsin D 81.55% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.83% 95.56%

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 163044846
LOTUS LTS0102852
wikiData Q105314826