(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) 2-[methyl(2-methylpropanoyl)amino]propanoate
| Internal ID | 13dbf5b6-7630-455c-a362-542448e2d353 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (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) 2-[methyl(2-methylpropanoyl)amino]propanoate |
| SMILES (Canonical) | CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C(C)C)C)C)OC)(NC(=O)O2)O |
| SMILES (Isomeric) | CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)N(C)C(=O)C(C)C)C)C)OC)(NC(=O)O2)O |
| InChI | InChI=1S/C36H50ClN3O10/c1-19(2)32(42)39(7)22(5)33(43)49-28-17-29(41)40(8)24-15-23(16-25(46-9)30(24)37)14-20(3)12-11-13-27(47-10)36(45)18-26(48-34(44)38-36)21(4)31-35(28,6)50-31/h11-13,15-16,19,21-22,26-28,31,45H,14,17-18H2,1-10H3,(H,38,44) |
| InChI Key | RJIVUFYDGYNSNE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H50ClN3O10 |
| Molecular Weight | 720.20 g/mol |
| Exact Mass | 719.3184725 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (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) 2-[methyl(2-methylpropanoyl)amino]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/066fd810-8517-11ee-a595-21d442e69206.jpg "2D Structure of (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) 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 | 99.33% | 96.09% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 97.66% | 96.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.12% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.04% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.74% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.47% | 95.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.41% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.99% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.92% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.87% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.81% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.12% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.09% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.04% | 91.19% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.73% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.28% | 94.75% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.75% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.67% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.36% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.31% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.26% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.48% | 96.47% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 84.81% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.13% | 98.75% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.93% | 99.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.82% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.73% | 96.90% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.67% | 91.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.83% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.24% | 89.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.24% | 97.09% |
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.
| Colubrina texensis |
| Gymnosporia buchananii |
| PubChem | 295608 |
| LOTUS | LTS0051280 |
| wikiData | Q105237536 |