Table 1.
The list of top scoring 25 metabolites identified by DEREPLICATOR+in the search of the SpectraActiSeq dataset against the AntiMarin database at the score threshold of 15
| compound | class | CN | CO | DEREP+p-value | DEREP p-value | producer | ref | gene similarity | Cmp |
|---|---|---|---|---|---|---|---|---|---|
| stenothricin-III | peptide | 21 | 4 | 9.10−22 | 9.10−14 | S. roseosporous | 63 | BGC0000431(100%) | 0 |
| doricin | peptide | 16 | 4 | 3.10−27 | 2.10−10 | S. pristinaespiralis | 64 | BGC0000952(97%) | 74 |
| arylomycin-A2 | peptide | 14 | 5 | 5.10−15 | 4.10−7 | S. roseosporous | 65 | BGC0000306(88%) | 26 |
| WS-9326-A | peptide | 16 | 5 | 1.10−20 | 4.10−17 | S. griesoflavus | 66 | BGC0001297(100%) | 2 |
| arylomycin-A4 | peptide | 14 | 5 | 3.10−15 | 2.10−9 | S.roseosporous | 65 | BGC0000306(88%) | 26 |
| ostreogrycin-B | peptide | 16 | 3 | 1.10−17 | 7.10−8 | S. pristinaespiralis | 64 | BGC0000952(97%) | 74 |
| SP-Chymostatin-B | peptide | 12 | 2 | 6.10−9 | 4.10−10 | Streptomyces sp. E14 | 67 | unknown | 95 |
| pristinamycin-IC | peptide | 16 | 3 | 1.10−15 | 2.10−9 | S. pristinaespiralis | 64 | BGC0000952(97%) | 0 |
| salinamide-E | peptide | 13 | 7 | 9.10−13 | 0.002 | Streptomyces CNH287 | 68 | BGC0001230(100%) | 0 |
| antimycin-B1 | benzenoid | 5 | 8 | 3.10−7 | 5.10−6 | Streptomyces albus | 62 | BGC0000958(86%) | 15 |
| virginiamycin-S1 | peptide | 13 | 3 | 2.10−23 | 9.10−15 | S. pristinaespiralis | 64 | BGC0000952(97%) | 74 |
| ostreogrycin-A | peptide | 4 | 4 | 2.10−17 | 0.002 | S. pristinaespiralis | 64 | BGC0000952(97%) | 6 |
| actinomycin-X2 | peptide | 24 | 4 | 5.10−19 | 3.10−10 | Streptomyces CNS654 | 69 | BGC0000296(71%) | 2 |
| A-21978-C2 | peptide | 30 | 7 | 8.10−13 | 3.10−9 | S. roseosporous | 70 | BGC0000952(59%) | 0 |
| soyasaponin-I | triterpene | 1 | 21 | 1.10−12 | 1 | S. hygroscopicus | 71 | unknown | 53 |
| C35H56O13 | polyketide | 2 | 18 | 3.10−10 | 1 | S. Mg1 | 46 | unknown | 4 |
| nocardamine | peptide | 12 | 1 | 4.10−15 | 3.10−8 | S. Mg1 | 46 | unknown | 2 |
| ostreogrycin-G | peptide | 4 | 4 | 3.10−22 | 0.001 | S. pristinaespiralis | 49 | BGC0000952(97%) | 111 |
| virginiamycin-M1A | peptide | 4 | 4 | 6.10−17 | 0.02 | S. pristinaespiralis | 49 | unknown | 0 |
| virginiamycin-S2 | peptide | 13 | 4 | 6.10−21 | 4.10−10 | S. pristinaespiralis | 49 | BGC0000952(97%) | 7 |
| salinamide-A | peptide | 14 | 8 | 1.10−19 | 1.10−7 | Streptomyces CNB091 | 68 | BGC0001230(100%) | 5 |
| chalcomycin | polyketide | 1 | 18 | 1.10−9 | 1 | S. Mg1 | 46 | BGC0000047(64%) | 3 |
| soyasaponin-II | triterpene | 1 | 20 | 2.10−10 | 1 | S. Tu6071 | 71 | unknown | 53 |
| WA-3854-A2 | peptide | 4 | 5 | 1.10−8 | 6.10−7 | S. ghanaensis | 72 | unknown | 9 |
For each compound we show its classification by ClassyFire (class), a software tool for metabolite classification43, as well as the DEREPLICATOR+ p-value (DEREP+ p-value), and the DEREPLICATOR p-value (DEREP p-value). DEREPLICATOR p-values are computed using MS-DPR method42. For DEREPLICATOR+, p-value computation is described in the METHOD section. In all cases, the compounds have been reported in another Actinomyces species, and the corresponding references are shown. In 17 out of 24 cases, the compounds have known BGC, and in all these cases DEREPLICATOR+ identifications were validated by the BLAST search of the BGC. In each case, the number of compounds in the connected components of the molecular network (Cmp) for each identified metabolite is also shown. While soyasaponin was first discovered in plants73, it was shown later that it is also produced by Streptomyces71. Number of nitrogen to carbon bonds (CN), and oxygen to carbon bonds (CO) in the molecular structures are also shown. Supplementary Data 1 is an extended version of this table, including a comprehensive list of all the 488 identifications of DEREPLICATOR+ in SpectraActi at 1% FDR