PlantaeDB Logo
Login Sign-up

[(3S,6R)-6-[(1R,3R,6S,7S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-yl] acetate

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 18513607-b488-4a9f-8bd8-19f922917263
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name [(3S,6R)-6-[(1R,3R,6S,7S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-yl] acetate
SMILES (Canonical) CC(CCC(C(C)(C)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)OC(=O)C)C3C(CC4(C3(CCC56C4CCC7C5(C6)CCC(C7(C)CO)OC8C(C(C(C(O8)CO)O)O)O)C)C)O
SMILES (Isomeric) C[C@H](CC[C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)C)[C@H]3[C@H](C[C@@]4([C@@]3(CC[C@@]56[C@H]4CC[C@@H]7[C@]5(C6)CC[C@@H]([C@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O
InChI InChI=1S/C50H84O21/c1-22(8-11-30(66-23(2)54)45(3,4)71-44-41(64)38(61)35(58)27(69-44)19-65-42-39(62)36(59)33(56)25(17-51)67-42)32-24(55)16-48(7)29-10-9-28-46(5,21-53)31(70-43-40(63)37(60)34(57)26(18-52)68-43)12-13-49(28)20-50(29,49)15-14-47(32,48)6/h22,24-44,51-53,55-64H,8-21H2,1-7H3/t22-,24+,25-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,46-,47-,48+,49-,50-/m1/s1
InChI Key MVFKBJFNYCGPEX-NZPJCCRVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C50H84O21
Molecular Weight 1021.20 g/mol
Exact Mass 1020.55050968 g/mol
Topological Polar Surface Area (TPSA) 345.00 Ų
XlogP 0.00

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3S,6R)-6-[(1R,3R,6S,7S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-yl] acetate

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.74% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.66% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.89% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.04% 96.61%
CHEMBL2581 P07339 Cathepsin D 95.73% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.58% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.32% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 94.29% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.38% 89.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.98% 98.75%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 90.89% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 89.30% 82.50%
CHEMBL1937 Q92769 Histone deacetylase 2 89.08% 94.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.50% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.23% 96.95%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.94% 97.47%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.83% 95.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.76% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.82% 91.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.34% 96.21%
CHEMBL3837 P07711 Cathepsin L 86.32% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.22% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 86.22% 92.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.56% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.51% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.41% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.31% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.20% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.04% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 84.06% 98.10%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.99% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.80% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 81.82% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.66% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.56% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.44% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.33% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.21% 91.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.16% 93.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.69% 93.04%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.53% 96.47%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.05% 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.
Thalictrum fortunei

Cross-Links

Top
PubChem 102522614
LOTUS LTS0261823
wikiData Q105172968