PlantaeDB Logo
Login Sign-up

[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-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

Top
Internal ID 9c2f859e-fdfc-4f76-8767-3ab09bb538c8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-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)C=O)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI InChI=1S/C47H74O18/c1-42(2)13-15-47(41(59)65-40-35(57)33(55)31(53)26(19-49)62-40)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(44(4,21-50)27(43)9-12-46(28,45)6)63-38-36(58)37(24(51)20-60-38)64-39-34(56)32(54)30(52)25(18-48)61-39/h7,21,23-40,48-49,51-58H,8-20H2,1-6H3
InChI Key GPXPOTXKRUUMIP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C47H74O18
Molecular Weight 927.10 g/mol
Exact Mass 926.48751551 g/mol
Topological Polar Surface Area (TPSA) 292.00 Ų
XlogP 1.20

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 98.42% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.57% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.92% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.48% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.21% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.83% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.29% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.36% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.09% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.77% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.27% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 83.71% 95.93%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.57% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.77% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.52% 99.17%
CHEMBL5028 O14672 ADAM10 80.68% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.68% 94.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.62% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 80.13% 92.50%

Plants that contains it

Top
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.
Chenopodium quinoa

Cross-Links

Top
PubChem 74376526
LOTUS LTS0167521
wikiData Q105015232