Antibiotic 42D005beta
AlkaPlorer ID: AK172028
Synonym: 'Pyrroindomycin B'
IUPAC Name: (1R,3R,6R,8R,9S,11R,14R,15R,19R,20R)-15-[(2S,5R,6R)-5-[(2R,4S,5S,6R)-5-[(2R,4S,5R,6S)-5-amino-4-(7-chloro-3,4-dihydropyrrolo[2,3-b]indole-2-carbonyl)oxy-6-methyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8-ethyl-9,21-dihydroxy-3,6,20-trimethyl-23,25-dioxo-24-azapentacyclo[20.2.1.01,6.011,20.014,19]pentacosa-4,12,21-triene-4-carboxylic acid
Structure
SMILES: CC[C@@H]1C[C@]2(C)C=C(C(=O)O)[C@H](C)C[C@@]23N=C(O)C(=C3O)C(=O)[C@@]2(C)[C@@H]3CCC[C@@H](O[C@@H]4CC[C@@H](O[C@@H]5C[C@](C)(O)[C@@H](O[C@@H]6C[C@H](OC(=O)C7=CC8=C(N7)NC7=CC=C(Cl)C=C78)[C@H](N)[C@H](C)O6)[C@@H](C)O5)[C@@H](C)O4)[C@@H]3C=C[C@H]2C[C@@H]1O
InChI: InChI=1S/C60H79ClN4O15/c1-9-31-24-57(6)25-37(55(70)71)27(2)23-60(57)51(68)48(54(69)65-60)50(67)59(8)32(19-41(31)66)13-15-34-38(59)11-10-12-43(34)78-45-18-17-42(28(3)74-45)77-47-26-58(7,73)52(30(5)76-47)80-46-22-44(49(62)29(4)75-46)79-56(72)40-21-36-35-20-33(61)14-16-39(35)63-53(36)64-40/h13-16,20-21,25,27-32,34,38,41-47,49,52,63-64,66,68,73H,9-12,17-19,22-24,26,62H2,1-8H3,(H,65,69)(H,70,71)/t27-,28-,29+,30-,31-,32+,34-,38-,41+,42-,43-,44+,45-,46-,47-,49-,52+,57-,58+,59-,60+/m1/s1
InChIKey: WQAIHFLTXXLZSQ-SLCZIKFWSA-N
Reference
LOTUS: LTS0059733
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces rugosporus | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 1131.758
TPSA？: 286.93
MolLogP？: 8.793400000000004
Number of H-Donors: 8
Number of H-Acceptors: 15
RingCount: 11
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|