3-({19-[(8E)(1S,2S,3R)-1,2-Dihydroxy-9-(4-methoxyphenyl)-3-methylnon-8-enyl](1S,20S,23S,8R,15R,19R,24R)-4,7,10,13,18,22,26-heptaaza-1,15,20,24-tetrahydroxy-4-methyl-3,6,9,12,17,21,25-heptaoxobicyclo[21.3.0]hexacos-8-yl}methyl)indole-2-carboxylic acid
| Internal ID | 953811c2-5591-4999-b165-7cafa53307ff |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[[(1S,4S,5R,9R,16R,23S,26R)-5-[(E,1S,2S,3R)-1,2-dihydroxy-9-(4-methoxyphenyl)-3-methylnon-8-enyl]-4,9,23,26-tetrahydroxy-20-methyl-3,7,12,15,18,21,25-heptaoxo-2,6,11,14,17,20,24-heptazabicyclo[21.3.0]hexacosan-16-yl]methyl]-1H-indole-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H62N8O16/c1-24(10-6-4-5-7-11-25-14-16-27(71-3)17-15-25)38(61)39(62)37-40(63)44(66)53-42-41(64)45(67)54-47(42,70)20-35(60)55(2)23-34(59)50-31(19-29-28-12-8-9-13-30(28)51-36(29)46(68)69)43(65)49-22-33(58)48-21-26(56)18-32(57)52-37/h7-9,11-17,24,26,31,37-42,51,56,61-64,70H,4-6,10,18-23H2,1-3H3,(H,48,58)(H,49,65)(H,50,59)(H,52,57)(H,53,66)(H,54,67)(H,68,69)/b11-7+/t24-,26-,31-,37-,38+,39+,40+,41-,42+,47+/m1/s1 |
| InChI Key | SUTLNZKJLZEWSJ-ORWYXOMXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H62N8O16 |
| Molecular Weight | 995.00 g/mol |
| Exact Mass | 994.42837792 g/mol |
| Topological Polar Surface Area (TPSA) | 379.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
-4,7,10,13,18,22,26-heptaaza-1,15,20,24-tetrahydroxy-4-methyl-3,6,9,12,17,21,25-heptaoxobicyclo[21.3.0]hexacos-8-yl}methyl)indole-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/37f27cd0-8588-11ee-8dbc-9536926cba47.jpg "2D Structure of 3-({19-[(8E)(1S,2S,3R)-1,2-Dihydroxy-9-(4-methoxyphenyl)-3-methylnon-8-enyl](1S,20S,23S,8R,15R,19R,24R)-4,7,10,13,18,22,26-heptaaza-1,15,20,24-tetrahydroxy-4-methyl-3,6,9,12,17,21,25-heptaoxobicyclo[21.3.0]hexacos-8-yl}methyl)indole-2-carboxylic 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 | 99.57% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 99.49% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.20% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.39% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.38% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.93% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.66% | 94.66% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.77% | 91.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.76% | 98.75% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.13% | 94.08% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 92.01% | 93.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.00% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.70% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.08% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.08% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.03% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.02% | 94.62% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.51% | 92.98% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.09% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.07% | 89.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.06% | 92.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.57% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.19% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.09% | 96.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 84.50% | 95.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.57% | 88.56% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.44% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.35% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.62% | 90.08% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.36% | 95.56% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.27% | 95.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.03% | 97.64% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.67% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.66% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.57% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.50% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.33% | 93.56% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.24% | 96.25% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.13% | 92.12% |
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 | 6474371 |
| LOTUS | LTS0186306 |
| wikiData | Q105261430 |