Methyl 3-[19,22-dihydroxy-7-(2-hydroxypropan-2-yl)-10,14-dimethyl-5,23-dioxo-6,17-dioxa-3-azatricyclo[16.3.1.13,21]tricosa-1(22),10,14,18,20-pentaen-4-yl]propanoate
| Internal ID | 6fbc5eff-0c4b-42b3-bc66-b6b8d433e3d7 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | methyl 3-[19,22-dihydroxy-7-(2-hydroxypropan-2-yl)-10,14-dimethyl-5,23-dioxo-6,17-dioxa-3-azatricyclo[16.3.1.13,21]tricosa-1(22),10,14,18,20-pentaen-4-yl]propanoate |
| SMILES (Canonical) | CC1=CCCC(=CCOC2=C(C=C3C(=C2O)CN(C3=O)C(C(=O)OC(CC1)C(C)(C)O)CCC(=O)OC)O)C |
| SMILES (Isomeric) | CC1=CCCC(=CCOC2=C(C=C3C(=C2O)CN(C3=O)C(C(=O)OC(CC1)C(C)(C)O)CCC(=O)OC)O)C |
| InChI | InChI=1S/C29H39NO9/c1-17-7-6-8-18(2)13-14-38-26-22(31)15-19-20(25(26)33)16-30(27(19)34)21(10-12-24(32)37-5)28(35)39-23(11-9-17)29(3,4)36/h7,13,15,21,23,31,33,36H,6,8-12,14,16H2,1-5H3 |
| InChI Key | AVDHOMFBJHZAHN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H39NO9 |
| Molecular Weight | 545.60 g/mol |
| Exact Mass | 545.26248182 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of Methyl 3-[19,22-dihydroxy-7-(2-hydroxypropan-2-yl)-10,14-dimethyl-5,23-dioxo-6,17-dioxa-3-azatricyclo[16.3.1.13,21]tricosa-1(22),10,14,18,20-pentaen-4-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f1841fd0-86ea-11ee-b391-5f74f6b89110.jpg "2D Structure of Methyl 3-[19,22-dihydroxy-7-(2-hydroxypropan-2-yl)-10,14-dimethyl-5,23-dioxo-6,17-dioxa-3-azatricyclo[16.3.1.13,21]tricosa-1(22),10,14,18,20-pentaen-4-yl]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.59% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.38% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.11% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.41% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.14% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.80% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.41% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.34% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.02% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.33% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.03% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.96% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.34% | 94.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.94% | 90.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.25% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.24% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.81% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.42% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.68% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.64% | 98.75% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.61% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.56% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.49% | 92.50% |
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.
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| There are no matching plants. |
| PubChem | 163063796 |
| LOTUS | LTS0137446 |
| wikiData | Q103816460 |