cyclo[Gly-aThr-D-Leu-Pro-Ser-Pro-D-Phe-Ile]
Internal ID | 91dc4191-f6b7-4f29-b579-5dde676724cd |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
IUPAC Name | (3S,6S,12R,15S,21S,24R,27S)-24-benzyl-21-[(2S)-butan-2-yl]-15-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-12-(2-methylpropyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.06,10]triacontane-2,5,11,14,17,20,23,26-octone |
SMILES (Canonical) | CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)CC4=CC=CC=C4)CO)CC(C)C)C(C)O |
SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(=O)N1)CC4=CC=CC=C4)CO)CC(C)C)[C@H](C)O |
InChI | InChI=1S/C40H60N8O10/c1-6-23(4)32-37(55)41-20-31(51)45-33(24(5)50)38(56)43-27(18-22(2)3)39(57)47-16-10-15-30(47)36(54)44-28(21-49)40(58)48-17-11-14-29(48)35(53)42-26(34(52)46-32)19-25-12-8-7-9-13-25/h7-9,12-13,22-24,26-30,32-33,49-50H,6,10-11,14-21H2,1-5H3,(H,41,55)(H,42,53)(H,43,56)(H,44,54)(H,45,51)(H,46,52)/t23-,24-,26+,27+,28-,29-,30-,32-,33-/m0/s1 |
InChI Key | DMYJZVRHFLZDGW-KFWPXYHFSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H60N8O10 |
Molecular Weight | 813.00 g/mol |
Exact Mass | 812.44324014 g/mol |
Topological Polar Surface Area (TPSA) | 256.00 Ų |
XlogP | 1.80 |
There are no found synonyms. |
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 | 99.92% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.93% | 96.09% |
CHEMBL3524 | P56524 | Histone deacetylase 4 | 97.40% | 92.97% |
CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.92% | 97.64% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.08% | 85.14% |
CHEMBL4071 | P08311 | Cathepsin G | 93.71% | 94.64% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.31% | 82.38% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.14% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.68% | 95.56% |
CHEMBL4447 | Q9Y337 | Kallikrein 5 | 91.29% | 87.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.50% | 97.14% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.48% | 90.08% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.70% | 95.89% |
CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.44% | 90.93% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.18% | 97.25% |
CHEMBL2443 | P49862 | Kallikrein 7 | 89.00% | 94.00% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.19% | 93.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.68% | 94.45% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.61% | 86.33% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.46% | 97.05% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.14% | 97.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.06% | 91.11% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.27% | 93.03% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 85.69% | 95.93% |
CHEMBL3202 | P48147 | Prolyl endopeptidase | 83.97% | 90.65% |
CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 82.97% | 96.31% |
CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.78% | 99.18% |
CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 81.81% | 99.09% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.13% | 90.71% |
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.
Pseudostellaria heterophylla |
Stellaria palustris |
PubChem | 163188846 |
LOTUS | LTS0248283 |
wikiData | Q104985398 |