Saalfelduracin
AlkaPlorer ID: AK001960
Synonym: None
IUPAC Name: 2-[[2-[[[2-[(1R,8S,11E,15R,18S,25S,26S,35R,37S,51R,53R,59S)-18-[(2S,3R)-2,3-dihydroxybutan-2-yl]-11-ethylidene-6,9,16,38,41,44,47,59-octahydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,37-dimethyl-40,43,46-trimethylidene-28-oxo-23-sulfanyl-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,6,9,12(63),16,19(62),21,23,29(61),30,32(60),33,38,41,44,47,54,57-nonadecaen-51-yl]-1,3-thiazol-4-yl]-hydroxymethylidene]amino]-1-hydroxyprop-2-enylidene]amino]prop-2-enoic acid
Structure
SMILES: C=C(N=C(O)C(=C)N=C(O)C1=CSC([C@H]2CC[C@]34N=C(O)C(=C)N=C(O)C(=C)N=C(O)C(=C)N=C(O)[C@H](C)N[C@@H]5C=CC6=C([C@H](C)O)C=C(N=C6[C@H]5O)C(=O)O[C@@H](C)[C@H](N=C(S)C5=CSC(=N5)[C@H]([C@](C)(O)[C@@H](C)O)N=C(O)[C@@H]5CSC(=N5)/C(=C\C)N=C(O)[C@H]([C@@H](C)O)N=C(O)C5=CSC3=N5)C3=NC(=CS3)[C@H]4N2)=N1)C(=O)O
InChI: InChI=1S/C69H76N18O18S6/c1-13-36-61-80-42(21-107-61)58(99)86-50(68(12,104)33(11)90)64-82-44(23-110-64)60(106)85-46-32(10)105-66(103)39-18-35(30(8)88)34-14-15-37(48(91)47(34)76-39)70-24(2)51(92)71-25(3)52(93)72-26(4)53(94)73-28(6)55(96)87-69(67-83-43(22-111-67)57(98)84-45(31(9)89)59(100)78-36)17-16-38(77-49(69)40-19-109-63(46)79-40)62-81-41(20-108-62)56(97)74-27(5)54(95)75-29(7)65(101)102/h13-15,18-20,22-24,30-33,37-38,42,45-46,48-50,70,77,88-91,104H,3-7,16-17,21H2,1-2,8-12H3,(H,71,92)(H,72,93)(H,73,94)(H,74,97)(H,75,95)(H,78,100)(H,84,98)(H,85,106)(H,86,99)(H,87,96)(H,101,102)/b36-13+/t24-,30-,31+,32-,33+,37+,38+,42-,45-,46-,48-,49+,50+,68+,69+/m0/s1
InChIKey: AGEJUJRSMSUTBD-JVEFKGINSA-N
Reference
Bioinformatic Expansion and Discovery of Thiopeptide Antibiotics
PubChem CID: 163191994
LOTUS: LTS0256064
{NPAtlas: NPA024654
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Amycolatopsis saalfeldensis | Amycolatopsis | Pseudonocardiaceae | Pseudonocardiales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 1637.8770000000004
TPSA？: 571.2900000000002
MolLogP？: 8.417300000000013
Number of H-Donors: 18
Number of H-Acceptors: 31
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|