[(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-[methyl(2-methylpropanoyl)amino]propanoate
| Internal ID | 3f80ad35-73af-4c28-b541-4cd75f823607 |
| 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-[methyl(2-methylpropanoyl)amino]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H52ClN3O11/c1-19(2)33(43)40(7)22(5)34(44)51-28-17-29(42)41(8)24-15-23(16-25(47-9)30(24)38)31(49-11)20(3)13-12-14-27(48-10)37(46)18-26(50-35(45)39-37)21(4)32-36(28,6)52-32/h12-16,19,21-22,26-28,31-32,46H,17-18H2,1-11H3,(H,39,45)/b14-12+,20-13+/t21-,22+,26+,27-,28+,31-,32+,36+,37+/m1/s1 |
| InChI Key | GNTFDQQBHGBGMN-SOKGDBCSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C37H52ClN3O11 |
| Molecular Weight | 750.30 g/mol |
| Exact Mass | 749.3290372 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 2.50 |
| 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-[methyl(2-methylpropanoyl)amino]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7a8bce90-8577-11ee-be73-4fbb8d09cbf1.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-[methyl(2-methylpropanoyl)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 | 99.54% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.69% | 85.14% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 97.83% | 96.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.64% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.15% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.21% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.17% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.90% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.57% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.56% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.44% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 90.96% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.02% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.48% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.36% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.31% | 90.00% |
| CHEMBL204 | P00734 | Thrombin | 88.13% | 96.01% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.65% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.98% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.84% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.48% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.51% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.38% | 95.89% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 84.73% | 96.00% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 84.51% | 99.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.37% | 98.75% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.47% | 92.98% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 83.05% | 99.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.56% | 95.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.18% | 91.03% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.67% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.56% | 89.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.20% | 89.05% |
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 | 163193010 |
| LOTUS | LTS0085521 |
| wikiData | Q105013279 |