[2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbutanoate
| Internal ID | 2950cadd-fe8a-40dc-b311-d69bc03eea38 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | [2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1C(C(OC(C1O)OC2C(OC(C(C2O)O)OC3=CC=C(C=C3)CC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4)C(C)C5=CC=CC=C5)CO)C(C6CN=C(N6C7C(C(C(C(O7)CO)O)O)O)N)O)C(C8CN=C(N8)N)O)CO)CO)O |
| SMILES (Isomeric) | CC(C)CC(=O)OC1C(C(OC(C1O)OC2C(OC(C(C2O)O)OC3=CC=C(C=C3)CC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4)C(C)C5=CC=CC=C5)CO)C(C6CN=C(N6C7C(C(C(C(O7)CO)O)O)O)N)O)C(C8CN=C(N8)N)O)CO)CO)O |
| InChI | InChI=1S/C59H86N12O26/c1-22(2)13-35(77)96-49-42(81)32(20-74)94-57(47(49)86)97-48-33(21-75)95-56(46(85)44(48)83)92-26-11-9-24(10-12-26)14-27-51(88)69-37(39(78)28-15-63-58(60)67-28)54(91)70-38(40(79)30-16-64-59(61)71(30)55-45(84)43(82)41(80)31(19-73)93-55)53(90)66-29(18-72)50(87)62-17-34(76)68-36(52(89)65-27)23(3)25-7-5-4-6-8-25/h4-12,22-23,27-33,36-49,55-57,72-75,78-86H,13-21H2,1-3H3,(H2,61,64)(H,62,87)(H,65,89)(H,66,90)(H,68,76)(H,69,88)(H,70,91)(H3,60,63,67) |
| InChI Key | RDNRSBATEDWAIA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C59H86N12O26 |
| Molecular Weight | 1379.40 g/mol |
| Exact Mass | 1378.57762089 g/mol |
| Topological Polar Surface Area (TPSA) | 602.00 Ų |
| XlogP | -7.20 |
| There are no found synonyms. |
![2D Structure of [2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a3f598f0-85cc-11ee-aa2e-e5dff87a9311.jpg "2D Structure of [2-[6-[4-[[5-[(2-amino-4,5-dihydro-1H-imidazol-5-yl)-hydroxymethyl]-8-[[2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl]-hydroxymethyl]-11-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-17-(1-phenylethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-methylbutanoate")
| 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 | 99.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.72% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.94% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.62% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.11% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.15% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.37% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.24% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.68% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.40% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.16% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.14% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.11% | 94.00% |
| CHEMBL1801 | P00747 | Plasminogen | 90.66% | 92.44% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 90.00% | 87.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.97% | 99.15% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 89.86% | 96.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.05% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.56% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.91% | 93.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.37% | 94.73% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.30% | 94.66% |
| CHEMBL4422 | O14842 | Free fatty acid receptor 1 | 85.47% | 93.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.98% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.48% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.28% | 89.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.97% | 97.64% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.57% | 97.86% |
| CHEMBL4071 | P08311 | Cathepsin G | 81.99% | 94.64% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.66% | 97.33% |
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.
| There are no matching plants. |
| PubChem | 22278441 |
| LOTUS | LTS0224632 |
| wikiData | Q104196498 |