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[5-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 a716f99b-5d8a-4fa6-a9bb-422495bb74c1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [5-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C
InChI InChI=1S/C47H76O18/c1-42(2)13-15-47(16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(52)44(4,21-50)27(43)9-12-46(28,45)6)41(59)65-39-35(58)33(56)36(26(19-49)62-39)63-40-37(30(53)24(51)20-60-40)64-38-34(57)32(55)31(54)25(18-48)61-38/h7,23-40,48-58H,8-21H2,1-6H3
InChI Key PADQXGBXDDIYNX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O18
Molecular Weight 929.10 g/mol
Exact Mass 928.50316557 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 1.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 97.22% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.27% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.98% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.55% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.82% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.57% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.98% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.08% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.97% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.22% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.36% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.35% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.70% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.71% 95.89%
CHEMBL2581 P07339 Cathepsin D 82.11% 98.95%
CHEMBL5028 O14672 ADAM10 81.70% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.58% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.38% 95.93%

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.
Cephalaria paphlagonica

Cross-Links

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PubChem 162998557
LOTUS LTS0179106
wikiData Q105204464