[(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
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 |
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 |
There are no found synonyms. |
![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 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](https://plantaedb.com/storage/docs/compounds/2023/11/52701c60-8433-11ee-95a1-0db706de8edb.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
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% |
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.
To see more specific details click the taxa you are interested in.
Rhoiptelea chiliantha |
PubChem | 163052807 |
LOTUS | LTS0085092 |
wikiData | Q104914473 |