(1'R,2R,3S,4'S,6S,8'R,10'E,13'S,14'E,16'E,20'R,21'R,24'S)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
| Internal ID | 1ee80495-60f3-4fba-bb9f-29e1cbc58a14 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1'R,2R,3S,4'S,6S,8'R,10'E,13'S,14'E,16'E,20'R,21'R,24'S)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44?,45-,46?,47+,49+,50+/m0/s1 |
| InChI Key | QLFZZSKTJWDQOS-NJPOTTGESA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C50H74O14 |
| Molecular Weight | 899.10 g/mol |
| Exact Mass | 898.50785703 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 4.50 |
| SCHEMBL3464636 |
| Q906534 |
![2D Structure of (1'R,2R,3S,4'S,6S,8'R,10'E,13'S,14'E,16'E,20'R,21'R,24'S)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/01e417e0-86eb-11ee-9440-63de270e8c2e.jpg "2D Structure of (1'R,2R,3S,4'S,6S,8'R,10'E,13'S,14'E,16'E,20'R,21'R,24'S)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.67% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 95.04% | 99.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.45% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.59% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.13% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.12% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.10% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.05% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.66% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.32% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.32% | 86.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.92% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.43% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.83% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.51% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.62% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.42% | 96.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.83% | 97.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.64% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.08% | 92.62% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.81% | 98.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.66% | 97.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.51% | 93.40% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.54% | 91.07% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.37% | 97.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.28% | 93.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.83% | 86.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.56% | 97.28% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.35% | 94.08% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.68% | 92.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.08% | 94.73% |
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.
| There are no matching plants. |
| PubChem | 6436133 |
| LOTUS | LTS0151165 |
| wikiData | Q906534 |