(4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-[(2S)-butan-2-yl]-18-[(2R)-butan-2-yl]-7,21,25-trimethyl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
| Internal ID | df2e8164-34d3-486e-8784-30978d0c68ca |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-[(2S)-butan-2-yl]-18-[(2R)-butan-2-yl]-7,21,25-trimethyl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H48N8O6S2/c1-8-18(3)27-35-45-29(21(6)51-35)33(49)39-20(5)37-41-25(16-53-37)31(47)43-28(19(4)9-2)36-46-30(22(7)52-36)34(50)40-24(15-23-13-11-10-12-14-23)38-42-26(17-54-38)32(48)44-27/h10-14,16-22,24,27-30H,8-9,15H2,1-7H3,(H,39,49)(H,40,50)(H,43,47)(H,44,48)/t18-,19+,20-,21-,22-,24-,27+,28+,29+,30+/m1/s1 |
| InChI Key | HZUISCIYFHWTKA-RKQMLEEXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H48N8O6S2 |
| Molecular Weight | 777.00 g/mol |
| Exact Mass | 776.31382363 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of (4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-[(2S)-butan-2-yl]-18-[(2R)-butan-2-yl]-7,21,25-trimethyl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/21eaded0-854c-11ee-b7ff-bbebfd93e62d.jpg "2D Structure of (4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-[(2S)-butan-2-yl]-18-[(2R)-butan-2-yl]-7,21,25-trimethyl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone")
| 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 | 98.51% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.20% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.95% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.56% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.78% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.76% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.88% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.84% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.45% | 93.03% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.35% | 98.57% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.28% | 98.59% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.13% | 94.00% |
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 | 163015227 |
| LOTUS | LTS0227207 |
| wikiData | Q105035887 |