N-(7-benzyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-2-(dimethylamino)-3-methylpentanamide
| Internal ID | 1c674350-d0c6-4bae-b6fd-8ed7181b3eeb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | N-(7-benzyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-2-(dimethylamino)-3-methylpentanamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)CC3=CC=CC=C3)C(C)C)N(C)C |
| SMILES (Isomeric) | CCC(C)C(C(=O)NC1C(OC2=CC=C(C=C2)C=CNC(=O)C(NC1=O)CC3=CC=CC=C3)C(C)C)N(C)C |
| InChI | InChI=1S/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(20(2)3)39-24-15-13-22(14-16-24)17-18-32-29(36)25(33-30(26)37)19-23-11-9-8-10-12-23/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38) |
| InChI Key | PFSHVBJLBKINQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42N4O4 |
| Molecular Weight | 534.70 g/mol |
| Exact Mass | 534.32060583 g/mol |
| Topological Polar Surface Area (TPSA) | 99.80 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of N-(7-benzyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-2-(dimethylamino)-3-methylpentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/1596d860-82c8-11ee-9ec5-9d749a965314.jpg "2D Structure of N-(7-benzyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-2-(dimethylamino)-3-methylpentanamide")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.26% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.67% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.44% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.73% | 97.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.10% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.09% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.62% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.48% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.87% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.24% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.03% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.17% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.40% | 99.23% |
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.
| Condalia buxifolia |
| Melochia chamaedrys |
| Scutia buxifolia |
| PubChem | 76393281 |
| LOTUS | LTS0092794 |
| wikiData | Q105207954 |