Atratumycin
AlkaPlorer ID: AK060112
Synonym: None
IUPAC Name: (E)-N-[(3S,6R,9S,12S,15S,16R,19R,22R,28R,31S)-6-(2-amino-2-oxoethyl)-12-(hydroxymethyl)-3-[(S)-hydroxy(phenyl)methyl]-19-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-16-methyl-22-(2-methylpropyl)-2,5,8,11,14,18,21,24,27,30-decaoxo-28-propan-2-yl-17-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontan-15-yl]-3-(2-methylphenyl)prop-2-enamide
Structure
SMILES: CC1=CC=CC=C1/C=C/C(O)=N[C@@H]1C(O)=N[C@@H](CO)C(O)=N[C@@H](CC2=CNC3=CC=CC=C23)C(O)=N[C@H](CC(=N)O)C(O)=N[C@@H]([C@@H](O)C2=CC=CC=C2)C(=O)N2CCC[C@H]2C(O)=N[C@H](C(C)C)C(O)=NCC(O)=N[C@H](CC(C)C)C(O)=N[C@H](CC2=CC=C(O)C=C2)C(=O)O[C@@H]1C
InChI: InChI=1S/C68H84N12O16/c1-36(2)29-47-60(87)75-50(30-40-22-25-44(82)26-23-40)68(95)96-39(6)57(77-54(84)27-24-41-16-11-10-15-38(41)5)66(93)76-51(35-81)63(90)73-48(31-43-33-70-46-20-13-12-19-45(43)46)61(88)74-49(32-53(69)83)62(89)79-58(59(86)42-17-8-7-9-18-42)67(94)80-28-14-21-52(80)64(91)78-56(37(3)4)65(92)71-34-55(85)72-47/h7-13,15-20,22-27,33,36-37,39,47-52,56-59,70,81-82,86H,14,21,28-32,34-35H2,1-6H3,(H2,69,83)(H,71,92)(H,72,85)(H,73,90)(H,74,88)(H,75,87)(H,76,93)(H,77,84)(H,78,91)(H,79,89)/b27-24+/t39-,47-,48+,49-,50-,51+,52+,56-,57+,58+,59+/m1/s1
InChIKey: UFPVKIKINBECRQ-CNSCIBEJSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces atratus | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 1325.4879999999996
TPSA？: 460.4800000000001
MolLogP？: 8.527490000000007
Number of H-Donors: 15
Number of H-Acceptors: 16
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 14800.0 | nM | 10.1021/acs.jnatprod.0c00194 |