PlantaeDB Logo
Login Sign-up

[(2'S,3S,3'R,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-2'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-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 ec8b0c8e-836f-4807-8491-f0757f7fd93b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2'S,3S,3'R,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-2'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate
SMILES (Canonical) CCC(=O)C1C(C(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(CO1)(CO)O)O)O)O)O)C)C)C)C)OC(=O)C
SMILES (Isomeric) CCC(=O)[C@@H]1[C@@H]([C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)O)C)C)C)C)OC(=O)C
InChI InChI=1S/C59H94O29/c1-8-28(65)44-43(80-25(3)64)24(2)59(88-44)16-15-56(6)27-9-10-33-54(4,26(27)11-14-57(56,59)7)13-12-34(55(33,5)21-62)84-49-41(73)40(72)37(69)32(83-49)20-78-51-46(35(67)29(66)19-77-51)86-52-47(87-53-48(75)58(76,22-63)23-79-53)45(38(70)31(18-61)82-52)85-50-42(74)39(71)36(68)30(17-60)81-50/h24,29-53,60-63,66-76H,8-23H2,1-7H3/t24-,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+,57+,58-,59+/m1/s1
InChI Key KDCUCXDBDLDEFI-PORPJMEXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C59H94O29
Molecular Weight 1267.40 g/mol
Exact Mass 1266.58807696 g/mol
Topological Polar Surface Area (TPSA) 448.00 Ų
XlogP -4.00

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2'S,3S,3'R,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-2'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.24% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.94% 95.93%
CHEMBL233 P35372 Mu opioid receptor 95.47% 97.93%
CHEMBL2581 P07339 Cathepsin D 93.34% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.93% 86.92%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.64% 91.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.01% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.87% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.88% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.95% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.53% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.49% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.35% 97.36%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.07% 97.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.88% 89.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.53% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.10% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.87% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 86.69% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.67% 94.33%
CHEMBL259 P32245 Melanocortin receptor 4 86.54% 95.38%
CHEMBL1871 P10275 Androgen Receptor 85.26% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.12% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 84.25% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.22% 96.77%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.73% 92.86%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.05% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.97% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.68% 95.71%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.43% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.11% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.62% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.52% 92.94%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.50% 82.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.10% 96.61%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.99% 92.32%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.00% 94.00%

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.
Veltheimia capensis

Cross-Links

Top
PubChem 101941073
LOTUS LTS0211557
wikiData Q105139089