[(2R,3R,4S,5S,6R)-2-[[(1S,2R,3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2R,5S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

Details

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Internal ID bf02668f-fec5-4184-b22c-4e176945709b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2R,3R,4S,5S,6R)-2-[[(1S,2R,3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2R,5S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILES (Canonical) CC(=C)C(CCC(C)(C1CCC2(C1CCC3C2(CCC4C3(C(C(C(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC(=O)C)O)O)C)C)C)O)OO
SMILES (Isomeric) CC(=C)[C@H](CC[C@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3([C@@H]([C@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC(=O)C)O)O)C)C)C)O)OO
InChI InChI=1S/C38H64O12/c1-19(2)23(50-46)13-17-37(8,45)22-12-15-35(6)21(22)10-11-26-36(35,7)16-14-25-34(4,5)32(29(43)31(44)38(25,26)9)49-33-30(47-20(3)40)28(42)27(41)24(18-39)48-33/h21-33,39,41-46H,1,10-18H2,2-9H3/t21-,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,35-,36-,37-,38+/m1/s1
InChI Key ALZPJIUCNCZNGZ-KZDSRSQDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H64O12
Molecular Weight 712.90 g/mol
Exact Mass 712.43977747 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 4.60

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-[[(1S,2R,3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2R,5S)-5-hydroperoxy-2-hydroxy-6-methylhept-6-en-2-yl]-1,2-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.04% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.38% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.02% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.00% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.54% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.19% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 91.83% 97.79%
CHEMBL1951 P21397 Monoamine oxidase A 91.10% 91.49%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.06% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.36% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.52% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.15% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.07% 91.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.25% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.13% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.00% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.68% 93.04%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.68% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.42% 99.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.96% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.13% 93.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.67% 92.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.53% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.23% 92.50%

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.
Rhoiptelea chiliantha

Cross-Links

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PubChem 163052807
LOTUS LTS0085092
wikiData Q104914473