5-[[5-Amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(15-methylhexadecanoylamino)-5-oxopentanoic acid
| Internal ID | 4a60e758-14a1-42fa-8df7-20643f4f4f23 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-[[5-amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(15-methylhexadecanoylamino)-5-oxopentanoic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)OC2=CC=C(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)CC4=CC=C(C=C4)O)CCC(=O)N)C)CCC(=O)O)C(C)O)NC(=O)C(CCCN)NC(=O)C(CCC(=O)O)NC(=O)CCCCCCCCCCCCCC(C)C)C=C2 |
| SMILES (Isomeric) | CCC(C)C1C(=O)OC2=CC=C(CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)CC4=CC=C(C=C4)O)CCC(=O)N)C)CCC(=O)O)C(C)O)NC(=O)C(CCCN)NC(=O)C(CCC(=O)O)NC(=O)CCCCCCCCCCCCCC(C)C)C=C2 |
| InChI | InChI=1S/C73H112N12O19/c1-7-44(4)62-73(103)104-50-31-27-48(28-32-50)42-56(81-65(95)51(22-19-39-74)78-66(96)52(34-37-60(90)91)77-59(89)24-18-16-14-12-10-8-9-11-13-15-17-21-43(2)3)69(99)84-63(46(6)86)71(101)80-54(35-38-61(92)93)64(94)76-45(5)72(102)85-40-20-23-57(85)70(100)79-53(33-36-58(75)88)67(97)82-55(68(98)83-62)41-47-25-29-49(87)30-26-47/h25-32,43-46,51-57,62-63,86-87H,7-24,33-42,74H2,1-6H3,(H2,75,88)(H,76,94)(H,77,89)(H,78,96)(H,79,100)(H,80,101)(H,81,95)(H,82,97)(H,83,98)(H,84,99)(H,90,91)(H,92,93) |
| InChI Key | OGGQFTVAOXLPEC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C73H112N12O19 |
| Molecular Weight | 1461.70 g/mol |
| Exact Mass | 1460.81666939 g/mol |
| Topological Polar Surface Area (TPSA) | 493.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of 5-[[5-Amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(15-methylhexadecanoylamino)-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a1d24ee0-86d7-11ee-b08a-9b381acfc024.jpg "2D Structure of 5-[[5-Amino-1-[[10-(3-amino-3-oxopropyl)-4-butan-2-yl-22-(2-carboxyethyl)-25-(1-hydroxyethyl)-7-[(4-hydroxyphenyl)methyl]-19-methyl-3,6,9,12,18,21,24,27-octaoxo-2-oxa-5,8,11,17,20,23,26-heptazatricyclo[28.2.2.013,17]tetratriaconta-1(33),30(34),31-trien-28-yl]amino]-1-oxopentan-2-yl]amino]-4-(15-methylhexadecanoylamino)-5-oxopentanoic acid")
| 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 | 99.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.30% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.21% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.81% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.74% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.73% | 99.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 98.21% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 97.51% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.10% | 85.14% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.72% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.59% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.29% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.19% | 93.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.20% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.79% | 94.66% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.74% | 95.89% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 94.52% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.36% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.07% | 94.75% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 93.86% | 95.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 93.82% | 95.92% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.02% | 98.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.95% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.43% | 95.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.37% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 92.09% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.06% | 97.14% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 91.03% | 96.11% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.97% | 96.90% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.88% | 90.20% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 90.86% | 88.10% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 90.86% | 98.94% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.24% | 97.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.18% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.11% | 97.64% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.53% | 89.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.63% | 92.97% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.20% | 97.05% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.06% | 93.10% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.95% | 90.93% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.62% | 97.33% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 86.57% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.41% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.33% | 85.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 86.04% | 88.42% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.45% | 98.33% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 85.26% | 96.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.01% | 96.38% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 82.88% | 98.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.53% | 86.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.86% | 99.18% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.30% | 82.69% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.16% | 92.88% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.04% | 82.86% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.85% | 97.64% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.67% | 91.19% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.66% | 96.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.56% | 100.00% |
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 | 73309059 |
| LOTUS | LTS0063390 |
| wikiData | Q105191596 |