Thioholgamide B
AlkaPlorer ID: AK326067
Synonym: None
IUPAC Name: N-[9-benzyl-6-[(1,3-dimethylimidazol-1-ium-4-yl)-hydroxymethyl]-12,19-dimethyl-5,8,11,14,17-pentaoxo-15-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadec-2-en-18-yl]-2-[2-[2-[2-[[2-[[3-methyl-2-(2-oxopropanoylamino)butanethioyl]amino]-4-methylsulfinylbutanethioyl]amino]propanoylamino]propanethioylamino]propanethioylamino]propanamide
Structure
SMILES: CC(=O)C(=O)NC(C(=S)NC(CCS(C)=O)C(=S)NC(C)C(=O)NC(C)C(=S)NC(C)C(=S)NC(C)C(=O)NC1C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(O)C2=C[N+](C)=CN2C)C(=O)NC=CSC1C)C(C)C
InChI: InChI=1S/C56H84N14O11S6/c1-27(2)40-51(79)58-29(5)46(74)63-38(24-36-18-16-15-17-19-36)49(77)68-43(44(72)39-25-69(12)26-70(39)13)50(78)57-21-22-86-35(11)42(52(80)65-40)67-47(75)31(7)60-54(83)33(9)62-53(82)32(8)59-45(73)30(6)61-55(84)37(20-23-87(14)81)64-56(85)41(28(3)4)66-48(76)34(10)71/h15-19,21-22,25-33,35,37-38,40-44,72H,20,23-24H2,1-14H3,(H11-,57,58,59,60,61,62,63,64,65,66,67,68,73,74,75,76,77,78,79,80,82,83,84,85)/p+1
InChIKey: ZKVMUPABRRWKON-UHFFFAOYSA-O
Reference
Thioholgamides: Thioamide-Containing Cytotoxic RiPP Natural Products
PubChem CID: 139586737
LOTUS: LTS0175038
{NPAtlas: NPA013128
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces malaysiense | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 1322.7849999999994
TPSA？: 344.0999999999999
MolLogP？: -0.8465000000000118
Number of H-Donors: 13
Number of H-Acceptors: 17
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|