[(1S,2R,3S,5S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl(propanoyl)amino]propanoate
| Internal ID | 826afb1c-5090-456e-a5f9-dba3f61c63e0 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | [(1S,2R,3S,5S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl(propanoyl)amino]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H48ClN3O10/c1-10-28(40)38(6)21(4)32(42)48-27-17-29(41)39(7)23-15-22(16-24(45-8)30(23)36)14-19(2)12-11-13-26(46-9)35(44)18-25(47-33(43)37-35)20(3)31-34(27,5)49-31/h11-13,15-16,20-21,25-27,31,44H,10,14,17-18H2,1-9H3,(H,37,43)/b13-11-,19-12-/t20-,21+,25+,26-,27?,31+,34+,35+/m1/s1 |
| InChI Key | BVXGVRDMHBYRCQ-HTRYSSCQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H48ClN3O10 |
| Molecular Weight | 706.20 g/mol |
| Exact Mass | 705.3028224 g/mol |
| Topological Polar Surface Area (TPSA) | 156.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,5S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl(propanoyl)amino]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/03c856d0-8416-11ee-b8e0-6952ef2e30e6.jpg "2D Structure of [(1S,2R,3S,5S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-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-[methyl(propanoyl)amino]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.63% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.72% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.75% | 97.25% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 95.45% | 96.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.62% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.54% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.45% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.09% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.70% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.34% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.90% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.90% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.71% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.68% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.58% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.87% | 94.75% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.76% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.69% | 90.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.10% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.94% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.53% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.43% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.35% | 97.09% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 86.00% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.68% | 91.19% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.51% | 95.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.51% | 98.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.72% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.51% | 89.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.44% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.57% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.51% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101306858 |
| LOTUS | LTS0110067 |
| wikiData | Q104946978 |