PlantaeDB Logo
Login Sign-up

8-Hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

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 96ca8964-06a3-41fe-9f73-894a687a9c29
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C(=O)O)OC6C(C(C(CO6)O)O)O)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
SMILES (Isomeric) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C(=O)O)OC6C(C(C(CO6)O)O)O)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
InChI InChI=1S/C47H74O20/c1-42(2)13-14-47(41(61)67-39-36(58)33(55)31(53)24(65-39)19-63-37-35(57)32(54)30(52)23(17-48)64-37)21(15-42)20-7-8-25-43(3)11-10-28(66-38-34(56)29(51)22(49)18-62-38)46(6,40(59)60)26(43)9-12-44(25,4)45(20,5)16-27(47)50/h7,21-39,48-58H,8-19H2,1-6H3,(H,59,60)
InChI Key OUADRHOCWPRFCD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C47H74O20
Molecular Weight 959.10 g/mol
Exact Mass 958.47734475 g/mol
Topological Polar Surface Area (TPSA) 332.00 Ų
XlogP 0.10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 8-Hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

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 97.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.10% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.33% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.02% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.46% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.89% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.20% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.20% 95.56%
CHEMBL5028 O14672 ADAM10 85.10% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 84.97% 92.50%
CHEMBL221 P23219 Cyclooxygenase-1 84.72% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.11% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.09% 86.92%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.98% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.82% 92.62%
CHEMBL1871 P10275 Androgen Receptor 82.58% 96.43%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.47% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 81.22% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 81.14% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.48% 93.00%

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.
Dianthus chinensis

Cross-Links

Top
PubChem 162962255
LOTUS LTS0078811
wikiData Q105199970