Callyaerin G
| Internal ID | 3b32a339-65e5-4f42-aea5-6f2af83bb5ba |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(3R,9S,15S,21S,23E,27S,30S)-21,27-bis(2-methylpropyl)-2,8,14,20,26,29-hexaoxo-1,7,13,19,22,25,28-heptazapentacyclo[28.3.0.03,7.09,13.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid |
| SMILES (Canonical) | CC(C)CC1C(=O)NC(=CNC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N1)CC(C)C)C(=O)N6CCCC6C(=O)NC(CC7=CC=CC=C7)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CC9=CC=CC=C9)C(=O)O |
| SMILES (Isomeric) | CC(C)C[C@H]1C(=O)N/C(=C/N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N4CCC[C@@H]4C(=O)N5CCC[C@H]5C(=O)N1)CC(C)C)/C(=O)N6CCC[C@H]6C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N[C@@H](CC9=CC=CC=C9)C(=O)O |
| InChI | InChI=1S/C67H87N11O12/c1-41(2)35-46-57(79)73-51(40-68-49(36-42(3)4)62(84)76-32-16-27-54(76)65(87)78-34-18-29-56(78)66(88)77-33-17-28-55(77)64(86)75-31-15-26-53(75)61(83)70-46)63(85)74-30-14-25-52(74)60(82)71-48(38-44-21-10-6-11-22-44)58(80)69-47(37-43-19-8-5-9-20-43)59(81)72-50(67(89)90)39-45-23-12-7-13-24-45/h5-13,19-24,40-42,46-50,52-56,68H,14-18,25-39H2,1-4H3,(H,69,80)(H,70,83)(H,71,82)(H,72,81)(H,73,79)(H,89,90)/b51-40+/t46-,47-,48-,49-,50-,52-,53-,54-,55+,56-/m0/s1 |
| InChI Key | DYTFXINNOGEETQ-KUIQLQJMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C67H87N11O12 |
| Molecular Weight | 1238.50 g/mol |
| Exact Mass | 1237.65356725 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | 6.30 |
| CHEMBL1253754 |
| 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% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.75% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.44% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.14% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.80% | 98.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.73% | 97.64% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.90% | 96.31% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.13% | 98.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.02% | 97.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.17% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.89% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.15% | 82.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.11% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.99% | 82.69% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.57% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.40% | 89.63% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.20% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.80% | 88.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.69% | 90.20% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.62% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.55% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.32% | 91.11% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 89.25% | 96.67% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.15% | 92.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.51% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.16% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.85% | 97.09% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 86.73% | 97.79% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.21% | 94.66% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.16% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.82% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.26% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 85.03% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.75% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.66% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.62% | 96.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.44% | 96.47% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.32% | 94.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.26% | 91.81% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.07% | 90.00% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 52941213 |
| LOTUS | LTS0183057 |
| wikiData | Q104991561 |