[(1S,2R,3S,5S,6S,15R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-(2-methylpropanoylamino)propanoate
| Internal ID | 9815cfb5-acf3-4613-aabb-1fc85f477766 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | [(1S,2R,3S,5S,6S,15R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-(2-methylpropanoylamino)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H50ClN3O11/c1-18(2)32(42)38-21(5)33(43)50-27-16-28(41)40(7)23-14-22(15-24(46-8)29(23)37)30(48-10)19(3)12-11-13-26(47-9)36(45)17-25(49-34(44)39-36)20(4)31-35(27,6)51-31/h11-15,18,20-21,25-27,30-31,45H,16-17H2,1-10H3,(H,38,42)(H,39,44)/b13-11+,19-12+/t20-,21+,25+,26-,27+,30-,31+,35+,36+/m1/s1 |
| InChI Key | ZOEMEKDIPYTCFY-DXVUZSIISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H50ClN3O11 |
| Molecular Weight | 736.20 g/mol |
| Exact Mass | 735.3133871 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,5S,6S,15R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-(2-methylpropanoylamino)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d0a97cf0-8628-11ee-b500-8b76cd2ec3f8.jpg "2D Structure of [(1S,2R,3S,5S,6S,15R,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-(2-methylpropanoylamino)propanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.34% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.42% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.59% | 95.56% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 94.11% | 96.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.96% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.86% | 97.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 92.66% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.59% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.95% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.26% | 94.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.22% | 95.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.01% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.99% | 89.50% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 87.77% | 97.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.69% | 98.75% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 86.57% | 97.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.16% | 96.90% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.78% | 95.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.04% | 97.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.99% | 94.73% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.96% | 91.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.40% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.09% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.85% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.62% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.08% | 97.25% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 81.55% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.29% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 80.17% | 97.50% |
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.
| Mallotus nudiflorus |
| PubChem | 163193959 |
| LOTUS | LTS0219226 |
| wikiData | Q105380399 |