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10-[6-[[4,5-Dihydroxy-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 8f4aeaf7-d849-4f4e-be1b-b81c3b9df2b7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[6-[[4,5-dihydroxy-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) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C26CC1OC6=O)O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)O)O)O)C)C
SMILES (Isomeric) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C26CC1OC6=O)O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)O)O)O)C)C
InChI InChI=1S/C46H72O17/c1-41(2)14-21-20-8-9-26-43(5)12-11-28(42(3,4)25(43)10-13-44(26,6)45(20,7)15-27(49)46(21)16-29(41)62-40(46)56)61-38-35(55)33(53)32(52)24(60-38)19-59-39-36(31(51)23(48)18-58-39)63-37-34(54)30(50)22(47)17-57-37/h8,21-39,47-55H,9-19H2,1-7H3
InChI Key PVLIPPHITNPLBJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H72O17
Molecular Weight 897.10 g/mol
Exact Mass 896.47695082 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[6-[[4,5-Dihydroxy-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 96.63% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.38% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.11% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 92.23% 94.75%
CHEMBL1871 P10275 Androgen Receptor 92.18% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.18% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.87% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.28% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.74% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.37% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.08% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.07% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.58% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 85.58% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 85.55% 95.93%
CHEMBL5957 P21589 5'-nucleotidase 85.34% 97.78%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.75% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.37% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.00% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.47% 97.14%

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
Albizia lebbeck
Archidendron molle

Cross-Links

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PubChem 73799307
LOTUS LTS0181478
wikiData Q105215498