(2S)-9-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2-phenyl-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one
| Internal ID | f6354ae6-0ded-4bbd-9940-44e04a5cad8e |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives |
| IUPAC Name | (2S)-9-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2-phenyl-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C=CC(=O)N2CCCCN3CCCN(C3)C(CC(=O)NCCC2)C4=CC=CC=C4)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)/C=C/C(=O)N2CCCCN3CCCN(C3)[C@@H](CC(=O)NCCC2)C4=CC=CC=C4)OC |
| InChI | InChI=1S/C31H42N4O4/c1-38-28-14-12-25(22-29(28)39-2)13-15-31(37)34-19-7-6-17-33-18-9-21-35(24-33)27(26-10-4-3-5-11-26)23-30(36)32-16-8-20-34/h3-5,10-15,22,27H,6-9,16-21,23-24H2,1-2H3,(H,32,36)/b15-13+/t27-/m0/s1 |
| InChI Key | UBEKCPBSVGSVMP-RFYAYMHSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H42N4O4 |
| Molecular Weight | 534.70 g/mol |
| Exact Mass | 534.32060583 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of (2S)-9-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2-phenyl-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/48c8bcd0-841e-11ee-baa9-4d5f27e11ed3.jpg "2D Structure of (2S)-9-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2-phenyl-1,5,9,14-tetrazabicyclo[12.3.1]octadecan-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.47% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.45% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.43% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.58% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.90% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.55% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.06% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.46% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.67% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.08% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.56% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 87.61% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.96% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.87% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.98% | 91.71% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.93% | 90.24% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.18% | 93.99% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.46% | 95.83% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.02% | 97.14% |
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.
| Verbascum pseudonobile |
| PubChem | 15858030 |
| LOTUS | LTS0238586 |
| wikiData | Q104375301 |