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9-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one

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 821d0195-9c07-4f35-ae2d-0c1302d5e6e1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 9-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one
SMILES (Canonical) CC1(C2CCC3(C2(CCC4(C3CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)C(=O)O1)C
SMILES (Isomeric) CC1(C2CCC3(C2(CCC4(C3CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)C(=O)O1)C
InChI InChI=1S/C42H68O15/c1-36(2)22-10-14-41(35(51)57-36)25-8-7-24-37(3)12-11-26(38(4,19-45)23(37)9-13-39(24,5)40(25,6)15-16-42(22,41)52)55-34-32(30(49)28(47)21(18-44)54-34)56-33-31(50)29(48)27(46)20(17-43)53-33/h20-34,43-50,52H,7-19H2,1-6H3
InChI Key OOGBHGBJKVRCJY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O15
Molecular Weight 813.00 g/mol
Exact Mass 812.45582146 g/mol
Topological Polar Surface Area (TPSA) 245.00 Ų
XlogP 1.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-18-hydroxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one

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
CHEMBL1937 Q92769 Histone deacetylase 2 97.27% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.90% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.94% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.55% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.55% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.76% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.73% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.68% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.30% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 85.10% 92.50%
CHEMBL2581 P07339 Cathepsin D 84.47% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.44% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.44% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.25% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.37% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.02% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.20% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.37% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.04% 95.50%

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.
Deparia lancea

Cross-Links

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PubChem 85246417
LOTUS LTS0045351
wikiData Q105195364