cyclo[N(Me)Ile-ObAla(2R-Me,3S-pentyl)-Val-N(Me)Phe-OVal-Pro]
Internal ID | 7308500d-8692-4ea8-a382-268e22b3f964 |
Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
IUPAC Name | (3S,6S,9S,12R,13S,16S,19S)-6-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone |
SMILES (Canonical) | CCCCCC1C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)N(C(C(=O)O1)C(C)CC)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)C |
SMILES (Isomeric) | CCCCC[C@H]1[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O1)[C@@H](C)CC)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)C |
InChI | InChI=1S/C41H64N4O8/c1-11-13-15-22-32-28(8)36(46)42-33(25(3)4)38(48)43(9)31(24-29-19-16-14-17-20-29)40(50)53-35(26(5)6)39(49)45-23-18-21-30(45)37(47)44(10)34(27(7)12-2)41(51)52-32/h14,16-17,19-20,25-28,30-35H,11-13,15,18,21-24H2,1-10H3,(H,42,46)/t27-,28+,30-,31-,32-,33-,34-,35-/m0/s1 |
InChI Key | NIFSOTSGUFBSPF-MJZFXANDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H64N4O8 |
Molecular Weight | 741.00 g/mol |
Exact Mass | 740.47241501 g/mol |
Topological Polar Surface Area (TPSA) | 143.00 Ų |
XlogP | 7.60 |
There are no found synonyms. |
![2D Structure of cyclo[N(Me)Ile-ObAla(2R-Me,3S-pentyl)-Val-N(Me)Phe-OVal-Pro] 2D Structure of cyclo[N(Me)Ile-ObAla(2R-Me,3S-pentyl)-Val-N(Me)Phe-OVal-Pro]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclonmeile-obala2r-me3s-pentyl-val-nmephe-oval-pro.jpg)
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 | 99.90% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.30% | 97.25% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.19% | 90.08% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.11% | 95.56% |
CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 95.85% | 91.76% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.33% | 82.38% |
CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.16% | 97.64% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.07% | 85.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.87% | 95.89% |
CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 89.79% | 90.24% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.54% | 94.45% |
CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.26% | 99.18% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.14% | 93.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.59% | 93.56% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.56% | 97.05% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.24% | 86.33% |
CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.84% | 95.00% |
CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.86% | 85.94% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.76% | 90.71% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.62% | 97.14% |
CHEMBL1949 | P62937 | Cyclophilin A | 84.08% | 98.57% |
CHEMBL240 | Q12809 | HERG | 83.48% | 89.76% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.35% | 93.03% |
CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.34% | 96.31% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.69% | 97.09% |
CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.56% | 98.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.76% | 99.23% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.71% | 100.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.86% | 95.89% |
CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.16% | 96.25% |
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.
Mitragyna hirsuta |
Mitragyna inermis |
Quassia undulata |
Uncaria attenuata |
Uncaria borneensis |
Uncaria macrophylla |
Uncaria rhynchophylla |
Uncaria sinensis |
Uncaria tomentosa |
PubChem | 162925012 |
LOTUS | LTS0260224 |
wikiData | Q104958292 |