(1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione
| Internal ID | 37b11e3c-d920-482b-a5d9-d3e8995c9438 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H74O10/c1-11-34-16-14-12-13-15-26(3)40(49)29(6)35(46)24-36(47)30(7)42(51)32(9)41(50)27(4)17-20-39(48)52-43-31(8)37(19-18-34)53-44(33(43)10)22-21-25(2)38(54-44)23-28(5)45/h12-14,16-17,20,25-34,36-38,40-43,45,47,49-51H,11,15,18-19,21-24H2,1-10H3/b13-12+,16-14+,20-17+/t25-,26-,27-,28+,29+,30+,31-,32-,33+,34-,36-,37-,38+,40+,41+,42+,43-,44-/m1/s1 |
| InChI Key | MAWWFIBHIOEUPH-VEYRTTKRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H74O10 |
| Molecular Weight | 763.10 g/mol |
| Exact Mass | 762.52819855 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 7.60 |
| There are no found synonyms. |
![2D Structure of (1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d44bfe20-8737-11ee-8a66-e9c1cd4150d2.jpg "2D Structure of (1R,4E,5'R,6R,6'S,7S,8R,9S,10S,11R,14R,15S,16R,18E,20E,22S,25R,27S,28S,29R)-22-ethyl-7,9,11,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,14,16,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,13-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.91% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.24% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.74% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.83% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.31% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.71% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.06% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.88% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.38% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.89% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.68% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.86% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.67% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.45% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.38% | 100.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 84.83% | 95.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.57% | 92.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.48% | 89.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.63% | 98.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.14% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.03% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.00% | 92.62% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.18% | 89.63% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.73% | 87.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.60% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.34% | 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 | 162935080 |
| LOTUS | LTS0165009 |
| wikiData | Q105160558 |