PlantaeDB Logo
Login Sign-up

2-[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 a8afdd4b-4e2a-4443-89ee-5cee57065d2b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)O)O)O)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-37(53)34(50)39(29(17-46)58-42)60-41-36(52)33(49)38(22(4)56-41)59-40-35(51)32(48)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3
InChI Key CLBAIZZJADAEOT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C45H72O16
Molecular Weight 869.00 g/mol
Exact Mass 868.48203620 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 1.30

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[6-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.55% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.24% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.82% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.45% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.82% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.19% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.87% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.98% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.50% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 88.06% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.04% 94.45%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.45% 89.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.29% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.00% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.67% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 84.23% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.47% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.80% 91.71%
CHEMBL237 P41145 Kappa opioid receptor 81.49% 98.10%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.25% 94.00%
CHEMBL2581 P07339 Cathepsin D 81.12% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.99% 92.62%

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.
Borassus flabellifer

Cross-Links

Top
PubChem 162970348
LOTUS LTS0026751
wikiData Q104963143