(2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-19-(hydroxymethyl)-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
| Internal ID | d6aae2af-ba1b-4edc-b028-300bd7588b97 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
| IUPAC Name | (2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-19-(hydroxymethyl)-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(C2CCC3C4(C(C56C(C4(CCC37C2(C7)CCC1OC8C(C(C(CO8)O)O)O)C)C(CC(O5)C(O6)C(C)(C)O)CO)O)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5CC[C@H]4[C@@]1([C@H]([C@@]67[C@@H]2[C@@H](C[C@@H](O6)[C@@H](O7)C(C)(C)O)CO)O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O |
| InChI | InChI=1S/C35H56O10/c1-29(2)20-7-8-21-32(6)28(40)35-25(17(14-36)13-19(44-35)26(45-35)30(3,4)41)31(32,5)11-12-34(21)16-33(20,34)10-9-22(29)43-27-24(39)23(38)18(37)15-42-27/h17-28,36-41H,7-16H2,1-6H3/t17-,18-,19+,20-,21-,22-,23-,24+,25+,26+,27-,28+,31+,32+,33+,34-,35-/m0/s1 |
| InChI Key | BLSOWYXADNOUMK-NAHQRKNPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O10 |
| Molecular Weight | 636.80 g/mol |
| Exact Mass | 636.38734798 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-19-(hydroxymethyl)-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/71d913d0-84ab-11ee-b1af-6be5059ec9ae.jpg "2D Structure of (2S,3R,4S,5S)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-19-(hydroxymethyl)-22-(2-hydroxypropan-2-yl)-3,8,8,17-tetramethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol")
| 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 | 99.14% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.60% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.69% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.73% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.10% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.14% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.09% | 96.77% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 92.73% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.55% | 95.93% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.31% | 89.34% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.03% | 97.79% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.93% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.28% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.01% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.46% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.26% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.60% | 92.86% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.50% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.41% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.23% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.16% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.59% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.38% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.53% | 94.75% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.85% | 96.61% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.75% | 95.38% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.72% | 94.62% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.37% | 94.01% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.82% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.35% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.20% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.30% | 86.33% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.03% | 97.47% |
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.
| Actaea racemosa |
| PubChem | 162993106 |
| LOTUS | LTS0122887 |
| wikiData | Q104938145 |