18-[10-(9-Ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl)-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
| Internal ID | 284ea92b-3f0c-4be7-83ae-b1ec7936b982 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 18-[10-(9-ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl)-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone |
| SMILES (Canonical) | CCC1CC(C2(C(C(C(C(O2)CC(C(C)CCC=CC=C(C)C3CC=CC=CC(C(C(C(C(=O)NC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)O3)CC5=CC(=CC=C5)O)C(C)C)CCC(=O)C)O)C)O)O)C)O)C)NC1=O)C |
| SMILES (Isomeric) | CCC1CC(C2(C(C(C(C(O2)CC(C(C)CCC=CC=C(C)C3CC=CC=CC(C(C(C(C(=O)NC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)O3)CC5=CC(=CC=C5)O)C(C)C)CCC(=O)C)O)C)O)O)C)O)C)NC1=O)C |
| InChI | InChI=1S/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72) |
| InChI Key | ONJZYZYZIKTIEG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H91N5O13 |
| Molecular Weight | 1090.40 g/mol |
| Exact Mass | 1089.66133797 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of 18-[10-(9-Ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl)-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/768a0d50-836b-11ee-a885-874a1428f914.jpg "2D Structure of 18-[10-(9-Ethyl-4-hydroxy-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undecan-2-yl)-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1949 | P62937 | Cyclophilin A |
2.4 nM 3.3 nM 2.4 nM |
IC50 Kd IC50 |
via Super-PRED
via Super-PRED via Super-PRED |
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 | 98.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.73% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.07% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.94% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.52% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.16% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.81% | 89.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.77% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.67% | 97.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 94.52% | 99.18% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.48% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.42% | 93.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.66% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.37% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.72% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.28% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.52% | 95.93% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.13% | 97.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.64% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.37% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.58% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.45% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.60% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.38% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.88% | 96.47% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.64% | 98.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.17% | 93.18% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.52% | 99.15% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.86% | 95.50% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 83.68% | 92.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.33% | 83.82% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.21% | 96.90% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.19% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.33% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.93% | 99.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.56% | 83.10% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.36% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.32% | 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 | 72995901 |
| LOTUS | LTS0189842 |
| wikiData | Q104193542 |