3-[Hydroxy-[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-21-(3-hydroxy-2-methylpropyl)-15-[methoxy(phenyl)methyl]-1,10,18-trimethyl-6-(4-methylpent-3-en-2-yl)-9-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
| Internal ID | ff508cf8-0a3d-49fc-b649-7de85608faee |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[hydroxy-[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-21-(3-hydroxy-2-methylpropyl)-15-[methoxy(phenyl)methyl]-1,10,18-trimethyl-6-(4-methylpent-3-en-2-yl)-9-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H82N8O10/c1-16-56(11,12)64-29-39(38-24-20-21-25-40(38)64)47(66)45-55(73)63(14)42(28-34(8)30-65)50(68)57-36(10)49(67)61-46(48(74-15)37-22-18-17-19-23-37)53(71)58-43(33(6)7)54(72)62(13)41(27-32(4)5)51(69)59-44(52(70)60-45)35(9)26-31(2)3/h16-26,29,32-36,41-48,65-66H,1,27-28,30H2,2-15H3,(H,57,68)(H,58,71)(H,59,69)(H,60,70)(H,61,67) |
| InChI Key | NCUTXLGVUNPWKM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H82N8O10 |
| Molecular Weight | 1027.30 g/mol |
| Exact Mass | 1026.61539084 g/mol |
| Topological Polar Surface Area (TPSA) | 241.00 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of 3-[Hydroxy-[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-21-(3-hydroxy-2-methylpropyl)-15-[methoxy(phenyl)methyl]-1,10,18-trimethyl-6-(4-methylpent-3-en-2-yl)-9-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone](https://plantaedb.com/storage/docs/compounds/2023/11/08d53740-86cf-11ee-9066-4b1051119ee1.jpg "2D Structure of 3-[Hydroxy-[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-21-(3-hydroxy-2-methylpropyl)-15-[methoxy(phenyl)methyl]-1,10,18-trimethyl-6-(4-methylpent-3-en-2-yl)-9-(2-methylpropyl)-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.78% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.48% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.00% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.92% | 90.08% |
| CHEMBL1949 | P62937 | Cyclophilin A | 95.50% | 98.57% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.38% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.72% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.23% | 94.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.02% | 89.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.22% | 97.25% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.14% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.88% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.77% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.41% | 92.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.00% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.92% | 99.23% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 87.83% | 89.44% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.10% | 94.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.58% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.44% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.16% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.61% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.50% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.68% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.59% | 96.47% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.49% | 95.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.11% | 95.89% |
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 | 72750333 |
| LOTUS | LTS0191977 |
| wikiData | Q104172314 |