Surfactin B1
| Internal ID | 3b39c5ee-81a3-4f86-83e7-33cb0749896a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[9-(carboxymethyl)-25-(9-methyldecyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H91N7O13/c1-29(2)19-17-15-13-14-16-18-20-35-27-42(60)53-36(21-22-43(61)62)46(65)54-37(23-30(3)4)47(66)56-39(25-32(7)8)50(69)59-45(34(11)12)51(70)57-40(28-44(63)64)49(68)55-38(24-31(5)6)48(67)58-41(26-33(9)10)52(71)72-35/h29-41,45H,13-28H2,1-12H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64) |
| InChI Key | DDULCZLFAKVKJB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H91N7O13 |
| Molecular Weight | 1022.30 g/mol |
| Exact Mass | 1021.66748598 g/mol |
| Topological Polar Surface Area (TPSA) | 305.00 Ų |
| XlogP | 8.30 |
| 136109-79-0 |
| AKOS040735942 |
| 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 | 99.14% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.56% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.05% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.57% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.66% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.76% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.60% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.68% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.06% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.85% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.82% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.02% | 93.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.28% | 82.38% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.96% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.59% | 97.09% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.88% | 92.32% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.84% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.21% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.80% | 95.50% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 84.57% | 96.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.26% | 85.31% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.57% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.56% | 99.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.82% | 97.64% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.76% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.60% | 93.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.98% | 98.03% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.04% | 99.35% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.20% | 92.97% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74957717 |
| LOTUS | LTS0217461 |
| wikiData | Q103818298 |