PlantaeDB Logo
Login Sign-up

2-Methyl-6-[4,5,6-trihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxyoxane-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 af455ed4-f149-474f-aad5-7ee0d2ac9085
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-methyl-6-[4,5,6-trihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
InChI InChI=1S/C38H60O13/c1-16-8-11-38(46-15-16)17(2)26-24(51-38)14-23-21-7-6-19-12-20(39)13-25(37(19,5)22(21)9-10-36(23,26)4)48-35-32(29(42)30(43)33(45)50-35)49-34-31(44)28(41)27(40)18(3)47-34/h6,16-18,20-35,39-45H,7-15H2,1-5H3
InChI Key QEQNFWCRLQCEPU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H60O13
Molecular Weight 724.90 g/mol
Exact Mass 724.40339196 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 1.60

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-Methyl-6-[4,5,6-trihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxyoxane-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 98.14% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.66% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.34% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.54% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.50% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.36% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.96% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.87% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 89.45% 95.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 87.91% 94.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.56% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.89% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 84.15% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 83.26% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.12% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.05% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.01% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.38% 92.62%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.29% 98.99%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.00% 86.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.54% 97.28%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.47% 89.05%

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.
Ornithogalum thyrsoides

Cross-Links

Top
PubChem 162880210
LOTUS LTS0070610
wikiData Q105219339