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10-[6-[[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-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 8d0bb461-95db-43ea-82dc-de46a92d9808
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C78C6CC(C(C7)OC8=O)(C)C)O)C)C)C)O)O)O)OC9C(C(C(CO9)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(C78C6CC(C(C7)OC8=O)(C)C)O)C)C)C)O)O)O)OC9C(C(C(CO9)O)O)O)O)O
InChI InChI=1S/C47H74O17/c1-20-30(50)34(54)37(64-38-35(55)31(51)23(48)18-58-38)40(60-20)59-19-24-32(52)33(53)36(56)39(61-24)62-28-12-13-44(6)25(43(28,4)5)11-14-45(7)26(44)10-9-21-22-15-42(2,3)29-17-47(22,41(57)63-29)27(49)16-46(21,45)8/h9,20,22-40,48-56H,10-19H2,1-8H3
InChI Key PWWQCRWKPLOXBO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O17
Molecular Weight 911.10 g/mol
Exact Mass 910.49260089 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 1.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[6-[[4,5-Dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.00% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.54% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.93% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 91.04% 95.93%
CHEMBL1871 P10275 Androgen Receptor 90.82% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.50% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.38% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.78% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.35% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.72% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.20% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.81% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.18% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.08% 89.00%
CHEMBL5957 P21589 5'-nucleotidase 83.36% 97.78%
CHEMBL2581 P07339 Cathepsin D 82.93% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 82.65% 92.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.63% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.39% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 81.08% 90.17%

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.
Albizia julibrissin

Cross-Links

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PubChem 73799306
LOTUS LTS0156009
wikiData Q105216038