3-[6,12,22-Tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(12-methyltridecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
| Internal ID | b25f36a1-ab5f-404b-91ee-d30a8e7c10a6 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 3-[6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(12-methyltridecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide |
| SMILES (Canonical) | CC(C)CCCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CO)CC(=O)N)CCC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N |
| SMILES (Isomeric) | CC(C)CCCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CO)CC(=O)N)CCC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N |
| InChI | InChI=1S/C51H80N12O14/c1-29(2)13-10-8-6-4-3-5-7-9-11-14-31-24-44(70)57-35(25-41(53)67)46(72)59-34(23-30-16-18-32(65)19-17-30)45(71)60-36(26-42(54)68)47(73)58-33(20-21-40(52)66)51(77)63-22-12-15-39(63)50(76)61-37(27-43(55)69)48(74)62-38(28-64)49(75)56-31/h16-19,29,31,33-39,64-65H,3-15,20-28H2,1-2H3,(H2,52,66)(H2,53,67)(H2,54,68)(H2,55,69)(H,56,75)(H,57,70)(H,58,73)(H,59,72)(H,60,71)(H,61,76)(H,62,74) |
| InChI Key | ONHRJDBCTPGKLK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H80N12O14 |
| Molecular Weight | 1085.30 g/mol |
| Exact Mass | 1084.59169527 g/mol |
| Topological Polar Surface Area (TPSA) | 437.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of 3-[6,12,22-Tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(12-methyltridecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/bd5b1760-855f-11ee-891d-15ffeddd5389.jpg "2D Structure of 3-[6,12,22-Tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-16-(12-methyltridecyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide")
| 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 | 99.78% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.18% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.12% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.22% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.33% | 92.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.13% | 91.11% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.88% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.81% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.43% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.00% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.70% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.19% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.04% | 97.64% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.03% | 97.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.31% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.30% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.57% | 82.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.31% | 99.17% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.41% | 85.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.64% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.46% | 99.35% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 85.13% | 94.01% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.15% | 95.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.01% | 95.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.90% | 85.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.85% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.74% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.35% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.33% | 97.05% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 82.04% | 97.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.64% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.95% | 96.47% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.60% | 96.03% |
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.
| Taxus cuspidata |
| PubChem | 13420693 |
| LOTUS | LTS0212764 |
| wikiData | Q105298261 |