PlantaeDB Logo
Login Sign-up

[(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,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]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate

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 e73525a9-9791-45de-b2f6-7350f2ef03eb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,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]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(OC(CC1OC)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C6CCC7(C(CCC7(C6CC=C5C4)O)C(C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)C)C)C)C)C
SMILES (Isomeric) C/C=C(\C)/C(=O)O[C@@H]1[C@H](O[C@H](C[C@H]1OC)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6CC[C@@]7([C@H](CC[C@@]7([C@@H]6CC=C5C4)O)[C@H](C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)C)C)C)C)C
InChI InChI=1S/C65H106O28/c1-12-28(2)59(76)93-58-32(6)85-46(24-40(58)80-11)92-57-31(5)84-45(23-39(57)79-10)91-56-30(4)83-44(22-38(56)78-9)87-34-15-18-63(7)33(21-34)13-14-37-36(63)16-19-64(8)35(17-20-65(37,64)77)29(3)86-62-55(75)52(72)49(69)43(90-62)27-82-61-54(74)51(71)48(68)42(89-61)26-81-60-53(73)50(70)47(67)41(25-66)88-60/h12-13,29-32,34-58,60-62,66-75,77H,14-27H2,1-11H3/b28-12+/t29-,30+,31+,32+,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+,60+,61+,62+,63-,64+,65-/m0/s1
InChI Key UVNZPEYCRKYEFD-GFROIXIWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C65H106O28
Molecular Weight 1335.50 g/mol
Exact Mass 1334.68706272 g/mol
Topological Polar Surface Area (TPSA) 387.00 Ų
XlogP 0.10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6R)-6-[[(3S,8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,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]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate

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 99.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.97% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.44% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.35% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.07% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.36% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.08% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.98% 89.00%
CHEMBL2581 P07339 Cathepsin D 91.94% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.61% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.82% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.28% 96.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.40% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 87.25% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 85.81% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.00% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.97% 100.00%
CHEMBL5028 O14672 ADAM10 82.89% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.83% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.67% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.46% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.33% 95.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.20% 82.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.11% 92.62%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.04% 89.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.63% 96.90%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.26% 96.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.83% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.61% 91.19%

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.
Hoodia gordonii

Cross-Links

Top
PubChem 101436322
LOTUS LTS0079316
wikiData Q105280004