Unguisin A
| Internal ID | 7c53f368-d24b-4fff-aca9-8657097b73ad |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (3R,6R,9R,12S,15R,18R)-12-benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCC(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C)CC4=CC=CC=C4)C(C)C |
| SMILES (Isomeric) | C[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCCCC(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C)CC4=CC=CC=C4)C(C)C |
| InChI | InChI=1S/C40H54N8O7/c1-22(2)33-39(54)44-25(6)35(50)45-31(20-27-21-42-29-16-11-10-15-28(27)29)37(52)41-18-12-17-32(49)43-24(5)36(51)47-34(23(3)4)40(55)46-30(38(53)48-33)19-26-13-8-7-9-14-26/h7-11,13-16,21-25,30-31,33-34,42H,12,17-20H2,1-6H3,(H,41,52)(H,43,49)(H,44,54)(H,45,50)(H,46,55)(H,47,51)(H,48,53)/t24-,25-,30+,31-,33-,34-/m1/s1 |
| InChI Key | JLLVQPKAQVOYFS-KVOZXUITSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C40H54N8O7 |
| Molecular Weight | 758.90 g/mol |
| Exact Mass | 758.41154609 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 3.30 |
| 226956-06-5 |
| (3R,6R,9R,12S,15R,18R)-12-Benzyl-3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone |
| RefChem:193128 |
| cyclo(D-alanyl-D-tryptophyl-4-aminobutanoyl-D-alanyl-D-valyl-L-phenylalanyl-D-valyl) |
| orb1943865 |
| CHEBI:203737 |
| C40H54N8O7 |
| DA-78781 |
| HY-133801 |
| CS-0133187 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 99.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.46% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.36% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.41% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.33% | 88.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.17% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.19% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.51% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.85% | 94.75% |
| CHEMBL1949 | P62937 | Cyclophilin A | 93.69% | 98.57% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.33% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.94% | 97.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.85% | 95.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 90.65% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.70% | 85.14% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.57% | 91.71% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.74% | 92.67% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.23% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.91% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.52% | 91.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.47% | 98.59% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.05% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.92% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.84% | 97.25% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 82.06% | 99.52% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.78% | 95.89% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 81.21% | 99.09% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 81.12% | 97.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.84% | 96.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.60% | 98.75% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 80.54% | 88.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10652700 |
| LOTUS | LTS0071830 |
| wikiData | Q77380564 |