N(1)Gly-DL-Leu-DL-Pro-DL-Trp-Gly-DL-Cys(2)-DL-Pro-DL-Ser-DL-Asp(1)-DL-xiIle-DL-Pro-Gly-DL-Trp-DL-Asn-DL-xiThr-DL-Pro-DL-Trp-DL-Ala-DL-Cys(2)-OH
| Internal ID | b05f019e-9d11-440e-b170-daf8373220ea |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 19-(2-amino-2-oxoethyl)-4-butan-2-yl-22-(1-hydroxyethyl)-66-(hydroxymethyl)-16,31,48-tris(1H-indol-3-ylmethyl)-34-methyl-57-(2-methylpropyl)-2,5,11,14,17,20,23,29,32,35,44,47,50,56,59,62,65,68,74-nonadecaoxo-39,40-dithia-3,6,12,15,18,21,24,30,33,36,43,46,49,55,58,61,64,67,73-nonadecazahexacyclo[40.21.11.06,10.024,28.051,55.069,73]tetraheptacontane-37-carboxylic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(CSSCC4C(=O)N5CCCC5C(=O)NC(C(=O)NC(CC(=O)NCC(=O)NC(C(=O)N6CCCC6C(=O)NC(C(=O)NCC(=O)N4)CC7=CNC8=CC=CC=C87)CC(C)C)C(=O)N1)CO)C(=O)O)C)CC9=CNC1=CC=CC=C19)C(C)O)CC(=O)N)CC1=CNC2=CC=CC=C21 |
| SMILES (Isomeric) | CCC(C)C1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(CSSCC4C(=O)N5CCCC5C(=O)NC(C(=O)NC(CC(=O)NCC(=O)NC(C(=O)N6CCCC6C(=O)NC(C(=O)NCC(=O)N4)CC7=CNC8=CC=CC=C87)CC(C)C)C(=O)N1)CO)C(=O)O)C)CC9=CNC1=CC=CC=C19)C(C)O)CC(=O)N)CC1=CNC2=CC=CC=C21 |
| InChI | InChI=1S/C95H125N23O24S2/c1-7-48(4)78-93(139)117-30-14-24-69(117)87(133)102-43-76(124)104-61(34-52-39-98-58-22-12-9-19-55(52)58)83(129)107-63(36-73(96)121)84(130)114-79(50(6)120)94(140)118-31-17-27-72(118)89(135)110-62(35-53-40-99-59-23-13-10-20-56(53)59)82(128)103-49(5)80(126)112-68(95(141)142)46-144-143-45-67-92(138)116-29-16-26-71(116)90(136)111-66(44-119)86(132)108-64(85(131)113-78)37-74(122)100-41-75(123)105-65(32-47(2)3)91(137)115-28-15-25-70(115)88(134)109-60(81(127)101-42-77(125)106-67)33-51-38-97-57-21-11-8-18-54(51)57/h8-13,18-23,38-40,47-50,60-72,78-79,97-99,119-120H,7,14-17,24-37,41-46H2,1-6H3,(H2,96,121)(H,100,122)(H,101,127)(H,102,133)(H,103,128)(H,104,124)(H,105,123)(H,106,125)(H,107,129)(H,108,132)(H,109,134)(H,110,135)(H,111,136)(H,112,126)(H,113,131)(H,114,130)(H,141,142) |
| InChI Key | AIWISRBXXSPKOW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C95H125N23O24S2 |
| Molecular Weight | 2037.30 g/mol |
| Exact Mass | 2036.8742791 g/mol |
| Topological Polar Surface Area (TPSA) | 737.00 Ų |
| XlogP | -0.20 |
| 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 | 99.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.35% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.17% | 83.82% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.79% | 96.31% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.44% | 97.64% |
| CHEMBL4071 | P08311 | Cathepsin G | 96.92% | 94.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.68% | 95.56% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 96.62% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.29% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.05% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.42% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.33% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.74% | 88.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.77% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.48% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.08% | 97.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.90% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.60% | 90.08% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 89.93% | 96.39% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.91% | 99.23% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.78% | 83.10% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 89.70% | 96.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.56% | 91.71% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 88.31% | 96.69% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.70% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.92% | 86.33% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 86.76% | 99.09% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 86.22% | 92.12% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.85% | 93.03% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 85.61% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.43% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.30% | 90.17% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.85% | 97.05% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.44% | 95.56% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.25% | 95.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.21% | 92.97% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.40% | 95.83% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.68% | 95.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.89% | 94.66% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.86% | 95.50% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 80.08% | 100.00% |
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 | 163061950 |
| LOTUS | LTS0198585 |
| wikiData | Q104085332 |