2-[(1S,4S,10S,13S,16S,34S)-34-[(2R)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
| Internal ID | a5669da6-e7bb-4a31-9057-07817de2a641 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[(1S,4S,10S,13S,16S,34S)-34-[(2R)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56)/t16-,17+,19?,23+,24+,25-,26+,27+,31+,32+,64?/m1/s1 |
| InChI Key | IEQCUEXVAPAFMQ-FPRDJREJSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C39H53N9O15S |
| Molecular Weight | 920.00 g/mol |
| Exact Mass | 919.33818319 g/mol |
| Topological Polar Surface Area (TPSA) | 394.00 Ų |
| XlogP | -3.80 |
| There are no found synonyms. |
![2D Structure of 2-[(1S,4S,10S,13S,16S,34S)-34-[(2R)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9dc1e180-8623-11ee-9266-9f6d7d2fc2bf.jpg "2D Structure of 2-[(1S,4S,10S,13S,16S,34S)-34-[(2R)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid")
| 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 | 99.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.40% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.77% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.92% | 91.71% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.61% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.93% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.88% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.87% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.48% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.24% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.47% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.07% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.92% | 98.75% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 90.79% | 97.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.98% | 95.93% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.25% | 82.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.23% | 97.05% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.42% | 97.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 87.38% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.13% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.09% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.02% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.95% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.84% | 94.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.30% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.25% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.89% | 97.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.73% | 88.56% |
| CHEMBL4071 | P08311 | Cathepsin G | 84.59% | 94.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.54% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.96% | 93.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.62% | 95.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.50% | 95.62% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.50% | 94.66% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.11% | 93.40% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 81.54% | 95.93% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.35% | 94.08% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.15% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.73% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.53% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.17% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.15% | 92.12% |
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 | 134688321 |
| LOTUS | LTS0053124 |
| wikiData | Q104387387 |