PlantaeDB Logo
Login Sign-up

(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-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 31c28d77-a111-43a6-a16c-549b88a2d723
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
InChI InChI=1S/C56H92O29/c1-20(18-75-49-43(71)39(67)36(64)30(14-57)78-49)7-10-56(74)21(2)34-29(85-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)77-51-45(73)41(69)46(33(17-60)81-51)82-53-48(84-52-44(72)40(68)37(65)31(15-58)79-52)47(38(66)32(16-59)80-53)83-50-42(70)35(63)27(62)19-76-50/h5,20-21,23-53,57-74H,6-19H2,1-4H3/t20-,21+,23-,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46+,47+,48-,49-,50+,51-,52+,53+,54+,55+,56-/m1/s1
InChI Key SCWLDKDBGIKBOV-PAHNJQIXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C56H92O29
Molecular Weight 1229.30 g/mol
Exact Mass 1228.57242689 g/mol
Topological Polar Surface Area (TPSA) 466.00 Ų
XlogP -4.80

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-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 98.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.55% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 98.35% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.24% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.72% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.49% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.90% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.88% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.87% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.52% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.84% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.80% 97.29%
CHEMBL1914 P06276 Butyrylcholinesterase 88.37% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.84% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.38% 91.24%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.62% 89.05%
CHEMBL2996 Q05655 Protein kinase C delta 86.29% 97.79%
CHEMBL2581 P07339 Cathepsin D 85.93% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.77% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.76% 97.25%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.66% 94.08%
CHEMBL5255 O00206 Toll-like receptor 4 85.66% 92.50%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 85.64% 87.38%
CHEMBL4581 P52732 Kinesin-like protein 1 85.22% 93.18%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.12% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.18% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.90% 97.14%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.89% 97.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.63% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.53% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 80.51% 94.73%
CHEMBL1937 Q92769 Histone deacetylase 2 80.22% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.11% 100.00%

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.
Allium karataviense

Cross-Links

Top
PubChem 101601162
LOTUS LTS0038044
wikiData Q105250463