Cycloleonurinin
| Internal ID | 3e072ea7-a181-459e-9407-1860a5ca207e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 3-[(3S,9S,12S,15S,18S,27S,30S,39S,42S,45S)-15,36-bis[(1R)-1-hydroxyethyl]-9,39,42-tris[(4-hydroxyphenyl)methyl]-27-methyl-2,8,11,14,17,23,26,29,35,38,41,44-dodecaoxo-1,7,10,13,16,22,25,28,34,37,40,43-dodecazapentacyclo[43.3.0.03,7.018,22.030,34]octatetracontan-12-yl]propanamide |
| SMILES (Canonical) | CC1C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)N1)C(C)O)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O)CC8=CC=C(C=C8)O)CCC(=O)N)C(C)O |
| SMILES (Isomeric) | C[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N5CCC[C@H]5C(=O)N1)[C@@H](C)O)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O)CC8=CC=C(C=C8)O)CCC(=O)N)[C@@H](C)O |
| InChI | InChI=1S/C65H85N13O18/c1-34-55(86)67-33-52(85)75-26-4-8-47(75)61(92)73-53(35(2)79)62(93)69-43(24-25-51(66)84)56(87)72-46(32-39-16-22-42(83)23-17-39)63(94)78-29-7-11-50(78)64(95)76-27-5-10-49(76)60(91)71-44(30-37-12-18-40(81)19-13-37)57(88)70-45(31-38-14-20-41(82)21-15-38)58(89)74-54(36(3)80)65(96)77-28-6-9-48(77)59(90)68-34/h12-23,34-36,43-50,53-54,79-83H,4-11,24-33H2,1-3H3,(H2,66,84)(H,67,86)(H,68,90)(H,69,93)(H,70,88)(H,71,91)(H,72,87)(H,73,92)(H,74,89)/t34-,35+,36+,43-,44-,45-,46-,47-,48-,49-,50-,53-,54?/m0/s1 |
| InChI Key | KGOVKRHETJWBCR-RBJHRMQTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C65H85N13O18 |
| Molecular Weight | 1336.40 g/mol |
| Exact Mass | 1335.61355291 g/mol |
| Topological Polar Surface Area (TPSA) | 458.00 Ų |
| XlogP | 0.20 |
| 135447-56-2 |
| 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 | 99.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.40% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.00% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.38% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.76% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.90% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.92% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.86% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.25% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.72% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.30% | 82.38% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 89.34% | 96.69% |
| CHEMBL4071 | P08311 | Cathepsin G | 87.26% | 94.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.13% | 95.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.07% | 99.18% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.37% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.36% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.23% | 93.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.14% | 97.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.92% | 83.10% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.94% | 97.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.62% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.05% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.99% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.75% | 93.03% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.22% | 85.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.10% | 95.89% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 81.70% | 99.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.68% | 90.93% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 81.29% | 92.00% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 80.93% | 94.36% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.83% | 91.03% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.78% | 80.71% |
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.
| Leonurus japonicus |
| PubChem | 195797 |
| LOTUS | LTS0126466 |
| wikiData | Q105140889 |