(1R,2S,15R,17R)-3,3,17-trimethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.02,15.05,14.07,12.019,28.020,25]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione
| Internal ID | d3e09359-a448-4e3c-bea2-e916d8bede2f |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Pyranoquinolines |
| IUPAC Name | (1R,2S,15R,17R)-3,3,17-trimethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.02,15.05,14.07,12.019,28.020,25]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione |
| SMILES (Canonical) | CC1(C2C3CC(CC2C4=C(O1)NC5=CC=CC=C5C4=O)(OC6=C3C(=O)NC7=CC=CC=C76)C)C |
| SMILES (Isomeric) | C[C@]12C[C@H]([C@@H]3[C@@H](C1)C4=C(NC5=CC=CC=C5C4=O)OC3(C)C)C6=C(O2)C7=CC=CC=C7NC6=O |
| InChI | InChI=1S/C28H26N2O4/c1-27(2)22-16(20-23(31)14-8-4-6-10-18(14)30-26(20)34-27)12-28(3)13-17(22)21-24(33-28)15-9-5-7-11-19(15)29-25(21)32/h4-11,16-17,22H,12-13H2,1-3H3,(H,29,32)(H,30,31)/t16-,17-,22-,28+/m0/s1 |
| InChI Key | PDTPVSFGTXWHTM-YKDGYSCNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H26N2O4 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.18925731 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (1R,2S,15R,17R)-3,3,17-trimethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.02,15.05,14.07,12.019,28.020,25]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione](https://plantaedb.com/storage/docs/compounds/2023/11/baa0be30-85fa-11ee-83d0-69308f8c60c1.jpg "2D Structure of (1R,2S,15R,17R)-3,3,17-trimethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.02,15.05,14.07,12.019,28.020,25]nonacosa-5(14),7,9,11,19(28),20,22,24-octaene-13,27-dione")
| 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 | 98.46% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.59% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.02% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.23% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.80% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.31% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.72% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.97% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.89% | 85.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.96% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.76% | 94.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.19% | 92.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.72% | 93.99% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.39% | 95.71% |
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.
| Geijera balansae |
| PubChem | 21770547 |
| LOTUS | LTS0081812 |
| wikiData | Q105206774 |