(3S,6S,12S,15S)-12-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-2,5,8,11,14,17,20-heptone
| Internal ID | 0f26efd2-8905-4709-9ec2-0dba5f866061 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (3S,6S,12S,15S)-12-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H60N8O7/c1-9-23(7)33-39(54)47-34(24(8)10-2)38(53)45-32(22(5)6)37(52)44-29(18-25-19-41-27-14-12-11-13-26(25)27)35(50)40-16-15-30(48)42-20-31(49)43-28(17-21(3)4)36(51)46-33/h11-14,19,21-24,28-29,32-34,41H,9-10,15-18,20H2,1-8H3,(H,40,50)(H,42,48)(H,43,49)(H,44,52)(H,45,53)(H,46,51)(H,47,54)/t23-,24+,28+,29+,32+,33+,34?/m1/s1 |
| InChI Key | REDCDKAUWSUYLU-SVGMIWMYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H60N8O7 |
| Molecular Weight | 752.90 g/mol |
| Exact Mass | 752.45849628 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (3S,6S,12S,15S)-12-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-2,5,8,11,14,17,20-heptone](https://plantaedb.com/storage/docs/compounds/2023/11/cyclogly-leu-aile-dl-ile-val-trp-bala.jpg "2D Structure of (3S,6S,12S,15S)-12-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.33% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.99% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.58% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 97.48% | 88.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.70% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.03% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.37% | 98.59% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.24% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.98% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 93.43% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.43% | 95.56% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 93.39% | 99.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.17% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.22% | 97.64% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.15% | 98.57% |
| CHEMBL228 | P31645 | Serotonin transporter | 91.12% | 95.51% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.24% | 96.31% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.05% | 97.79% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 88.98% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.93% | 83.10% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 87.64% | 96.69% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.58% | 96.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.06% | 89.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.18% | 92.97% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.76% | 92.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.33% | 98.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.12% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.47% | 94.45% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.32% | 95.56% |
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.
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| There are no matching plants. |
| PubChem | 146682316 |
| LOTUS | LTS0094034 |
| wikiData | Q105234667 |