[(3S)-3-hydroxy-5-methyl-2-methylidenehexyl] (Z,2R)-2-hydroxy-6-[(1R,4Z,6E,9S,11S,12R,13R,14E,16Z,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate
| Internal ID | 7c944394-b6fe-4446-a1e4-4a6586318300 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(3S)-3-hydroxy-5-methyl-2-methylidenehexyl] (Z,2R)-2-hydroxy-6-[(1R,4Z,6E,9S,11S,12R,13R,14E,16Z,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H60O10/c1-27(2)21-34(44)29(4)25-48-40(47)33(43)18-13-14-19-37-41(6,26-42)38-24-32(50-37)17-10-7-9-15-28(3)22-36-30(5)35(45)23-31(49-36)16-11-8-12-20-39(46)51-38/h8-15,17,20,22,27,30-38,42-45H,4,7,16,18-19,21,23-26H2,1-3,5-6H3/b11-8+,14-13-,15-9-,17-10+,20-12-,28-22+/t30-,31+,32-,33-,34+,35+,36-,37+,38-,41+/m1/s1 |
| InChI Key | LCKSAMKMISEHDA-JOZYFGRTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H60O10 |
| Molecular Weight | 712.90 g/mol |
| Exact Mass | 712.41864811 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of [(3S)-3-hydroxy-5-methyl-2-methylidenehexyl] (Z,2R)-2-hydroxy-6-[(1R,4Z,6E,9S,11S,12R,13R,14E,16Z,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1820ecd0-856f-11ee-a246-37c8ae2ad3fc.jpg "2D Structure of [(3S)-3-hydroxy-5-methyl-2-methylidenehexyl] (Z,2R)-2-hydroxy-6-[(1R,4Z,6E,9S,11S,12R,13R,14E,16Z,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.19,13]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoate")
| 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 | 99.22% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.34% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.76% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.38% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.67% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.54% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.92% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.86% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.09% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.74% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.73% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.43% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.26% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.32% | 90.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.31% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.14% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.48% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.16% | 85.31% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.90% | 94.80% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.87% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.22% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.15% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.57% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.83% | 99.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.58% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.38% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.10% | 96.77% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.00% | 96.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.53% | 90.71% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.00% | 92.32% |
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 | 162949240 |
| LOTUS | LTS0135323 |
| wikiData | Q105149880 |