Surugamide D
| Internal ID | 40b56692-0763-4cd5-aeec-277e45d3a7a8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S,6R,9S,12R,15S,18R,21R,24S)-3-(4-aminobutyl)-21-benzyl-15,24-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-12-methyl-18-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)C(C)CC)C(C)C)C)C(C)CC)CC(C)C)CC2=CC=CC=C2 |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)[C@H](C)CC)C(C)C)C)[C@@H](C)CC)CC(C)C)CC2=CC=CC=C2 |
| InChI | InChI=1S/C47H79N9O8/c1-12-28(8)37-45(62)49-31(11)40(57)53-36(27(6)7)44(61)56-39(30(10)14-3)46(63)50-33(22-18-19-23-48)41(58)54-38(29(9)13-2)47(64)52-35(25-32-20-16-15-17-21-32)42(59)51-34(24-26(4)5)43(60)55-37/h15-17,20-21,26-31,33-39H,12-14,18-19,22-25,48H2,1-11H3,(H,49,62)(H,50,63)(H,51,59)(H,52,64)(H,53,57)(H,54,58)(H,55,60)(H,56,61)/t28-,29-,30+,31+,33-,34+,35+,36-,37-,38-,39+/m0/s1 |
| InChI Key | POJKUXRIPCIWMZ-SGOJMVJPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C47H79N9O8 |
| Molecular Weight | 898.20 g/mol |
| Exact Mass | 897.60516051 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
| 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 | 99.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.60% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.92% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.30% | 90.17% |
| CHEMBL1949 | P62937 | Cyclophilin A | 92.47% | 98.57% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.29% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.13% | 91.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.81% | 94.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.74% | 96.47% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.92% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.45% | 97.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.62% | 97.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.23% | 93.18% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.67% | 95.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.56% | 97.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.65% | 94.73% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 81.14% | 88.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.23% | 94.45% |
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 | 71764361 |
| LOTUS | LTS0084420 |
| wikiData | Q77310519 |