methyl (7E,9Z,11R,12S,13R,14R,15R,16R,17S,18S,19S,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate
| Internal ID | 373eddef-bf0a-4940-9428-ad213656a868 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | methyl (7E,9Z,11R,12S,13R,14R,15R,16R,17S,18S,19S,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate |
| SMILES (Canonical) | CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=O)C(=C4C3=C(C(=CC(C(C(C(C(C(C(C1O)C)O)C(=O)OC)O)C)O)(C)O)C)OCO4)C)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@@H]1/C=C\C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=O)C(=C4C3=C(/C(=C/[C@]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C(=O)OC)O)C)O)(C)O)/C)OCO4)C)OC(=O)C)C)/C |
| InChI | InChI=1S/C40H51NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,29-30,32,37,43-44,46-48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,18-14+/t16-,20-,22+,27-,29+,30-,32-,37+,40+/m1/s1 |
| InChI Key | JDECNKBYILMOLE-STSDYAIFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H51NO14 |
| Molecular Weight | 769.80 g/mol |
| Exact Mass | 769.33095530 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of methyl (7E,9Z,11R,12S,13R,14R,15R,16R,17S,18S,19S,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a65e8450-863f-11ee-80b8-13d1e9423281.jpg "2D Structure of methyl (7E,9Z,11R,12S,13R,14R,15R,16R,17S,18S,19S,20E)-2-acetyloxy-12,14,16,18,19,31-hexahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,28-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,29(31)-octaene-15-carboxylate")
| 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 | 99.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.38% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.29% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.47% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 94.54% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.24% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.87% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.61% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.16% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.62% | 94.73% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.58% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.76% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.53% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.43% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.67% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.88% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.74% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.28% | 91.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.39% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.45% | 94.33% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.80% | 80.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.17% | 91.07% |
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.
| There are no matching plants. |
| PubChem | 138319276 |
| LOTUS | LTS0086025 |
| wikiData | Q105125400 |