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(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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

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Internal ID 8c546fcd-a82f-45cd-8785-14289ce4edab
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)OC1C(C(C(O1)CO)O)O)C)(C)O)C
SMILES (Isomeric) CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)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)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)C)(C)O)C
InChI InChI=1S/C52H84O22/c1-22(2)14-23-15-50(7,64)42-24-8-9-30-48(5)12-11-31(47(3,4)29(48)10-13-49(30,6)51(24)20-52(42,74-23)67-21-51)71-46-41(73-44-37(61)33(57)27(17-54)69-44)40(25(55)18-65-46)72-45-39(63)36(60)34(58)28(70-45)19-66-43-38(62)35(59)32(56)26(16-53)68-43/h14,23-46,53-64H,8-13,15-21H2,1-7H3/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35-,36-,37+,38+,39+,40-,41+,42-,43+,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1
InChI Key ZHWPUQMDCMHHBR-CCKICRFUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C52H84O22
Molecular Weight 1061.20 g/mol
Exact Mass 1060.54542430 g/mol
Topological Polar Surface Area (TPSA) 335.00 Ų
XlogP 0.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 97.13% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.76% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.35% 95.93%
CHEMBL325 Q13547 Histone deacetylase 1 96.07% 95.92%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.34% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.02% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 93.64% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.87% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.70% 95.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.00% 89.05%
CHEMBL2581 P07339 Cathepsin D 89.89% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 89.44% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.85% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.22% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 88.19% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.00% 97.28%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.78% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.42% 95.89%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.31% 97.47%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.19% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.92% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.94% 89.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 84.71% 97.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.62% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.21% 92.94%
CHEMBL3524 P56524 Histone deacetylase 4 83.37% 92.97%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.98% 82.69%
CHEMBL259 P32245 Melanocortin receptor 4 82.84% 95.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.28% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.22% 96.95%
CHEMBL5255 O00206 Toll-like receptor 4 81.92% 92.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.10% 95.36%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 81.07% 97.25%
CHEMBL3589 P55263 Adenosine kinase 80.83% 98.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.48% 95.56%

Plants that contains it

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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.
Elissarrhena longipes

Cross-Links

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PubChem 21574211
LOTUS LTS0122494
wikiData Q105376066