(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide
| Internal ID | 06e55598-336a-4ec2-9fe0-365223ca3fe1 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide |
| SMILES (Canonical) | CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC=C(C=C3)O)C)CC(C)C)O)CCC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)O)C |
| SMILES (Isomeric) | CCC(C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)O)C)CC(C)C)O)CCC(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)O)C |
| InChI | InChI=1S/C45H63N7O13/c1-7-24(4)37-45(64)65-25(5)38(50-41(60)34(55)22-27-10-14-29(54)15-11-27)42(61)47-30(16-18-35(46)56)39(58)48-31-17-19-36(57)52(43(31)62)33(20-23(2)3)44(63)51(6)32(40(59)49-37)21-26-8-12-28(53)13-9-26/h8-15,23-25,30-34,36-38,53-55,57H,7,16-22H2,1-6H3,(H2,46,56)(H,47,61)(H,48,58)(H,49,59)(H,50,60)/t24?,25-,30+,31+,32+,33+,34+,36-,37+,38+/m1/s1 |
| InChI Key | GONSYIOELLNJMK-LZBSBXODSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H63N7O13 |
| Molecular Weight | 910.00 g/mol |
| Exact Mass | 909.44838509 g/mol |
| Topological Polar Surface Area (TPSA) | 307.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/fde639b0-8578-11ee-ac1b-3bfbc554876c.jpg "2D Structure of (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide")
| 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 | 99.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.95% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.03% | 97.25% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.70% | 96.61% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 94.18% | 93.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.83% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.68% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.49% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.30% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.92% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.34% | 90.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.02% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.00% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 89.66% | 98.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.52% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.02% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.01% | 98.59% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.69% | 93.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.56% | 98.05% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.30% | 85.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.19% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.02% | 93.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.52% | 97.64% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.27% | 93.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.07% | 95.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.72% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.68% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.66% | 90.93% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.60% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.45% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.05% | 90.17% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.51% | 92.32% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.49% | 98.46% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.41% | 96.47% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.13% | 83.82% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.68% | 83.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.63% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.11% | 99.35% |
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 | 10033722 |
| LOTUS | LTS0181800 |
| wikiData | Q104203249 |