21-Hydroxy-3-(4-hydroxyphenyl)-3,3a,6,7,8,9,10,11,12,13,14,15-dodecahydro-4H-1,16-etheno-5,15-(propanoazenoethanylylidene)furo[3,4-l][1,5,10]triazacyclohexadecin-4-one
| Internal ID | 769a96e9-87fb-4a2b-80f1-fc1428ffc508 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (11R,17S,18S)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione |
| SMILES (Canonical) | C1CCN2CCCNC(=O)CC(C3=CC4=C(C=C3)OC(C4C2=O)C5=CC=C(C=C5)O)NCCCNC1 |
| SMILES (Isomeric) | C1CCN2CCCNC(=O)C[C@H](C3=CC4=C(C=C3)O[C@@H]([C@H]4C2=O)C5=CC=C(C=C5)O)NCCCNC1 |
| InChI | InChI=1S/C28H36N4O4/c33-21-8-5-19(6-9-21)27-26-22-17-20(7-10-24(22)36-27)23-18-25(34)31-14-4-16-32(28(26)35)15-2-1-11-29-12-3-13-30-23/h5-10,17,23,26-27,29-30,33H,1-4,11-16,18H2,(H,31,34)/t23-,26+,27-/m1/s1 |
| InChI Key | ASCIWXOCZAWSON-DURWQBQJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36N4O4 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.27365564 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 1.50 |
| DTXSID40989885 |
| (11R,17S,18S)-17-(4-Hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione |
![2D Structure of 21-Hydroxy-3-(4-hydroxyphenyl)-3,3a,6,7,8,9,10,11,12,13,14,15-dodecahydro-4H-1,16-etheno-5,15-(propanoazenoethanylylidene)furo[3,4-l][1,5,10]triazacyclohexadecin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/24201df0-858f-11ee-936b-a94954125b45.jpg "2D Structure of 21-Hydroxy-3-(4-hydroxyphenyl)-3,3a,6,7,8,9,10,11,12,13,14,15-dodecahydro-4H-1,16-etheno-5,15-(propanoazenoethanylylidene)furo[3,4-l][1,5,10]triazacyclohexadecin-4-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.88% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.62% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.23% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.03% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.15% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.77% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.29% | 90.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.16% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.82% | 95.56% |
| CHEMBL228 | P31645 | Serotonin transporter | 89.48% | 95.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.48% | 86.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.00% | 96.39% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.53% | 85.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.26% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.32% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.04% | 92.94% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.55% | 80.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.37% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.84% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.35% | 90.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.09% | 93.99% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.95% | 90.24% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.79% | 93.10% |
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.
| Aphelandra flava |
| Aphelandra squarrosa |
| Premna serratifolia |
| PubChem | 194326 |
| LOTUS | LTS0098194 |
| wikiData | Q104917733 |