Molecule

Demethylblasticidin S

AlkaPlorer ID: AK031692

Synonym: None

IUPAC Name: (2S,3S,6R)-3-[[(3S)-3-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid

Structure

SMILES: N=C(N)NCC[C@H](N)CC(O)=N[C@H]1C=C[C@H](N2C=CC(=N)N=C2O)O[C@@H]1C(=O)O

InChI: InChI=1S/C16H24N8O5/c17-8(3-5-21-15(19)20)7-11(25)22-9-1-2-12(29-13(9)14(26)27)24-6-4-10(18)23-16(24)28/h1-2,4,6,8-9,12-13H,3,5,7,17H2,(H,22,25)(H,26,27)(H2,18,23,28)(H4,19,20,21)/t8-,9-,12+,13-/m0/s1

InChIKey: OJVBAQZCFZMOBW-NGERZBJRSA-N

Reference

Cloning and Heterologous Expression of Blasticidin S Biosynthetic Genes from Streptomyces griseochromogenes.

PubChem CID: 198447

CAS: 63257-29-4

LOTUS: LTS0159544

SuperNatural Ⅲ: SN0267421-02

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NPAtlas: NPA003636

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Streptomyces griseochromogenes	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria

Properties Information

Molecule Weight: 408.41900000000015

TPSA？: 228.94

MolLogP？: -1.4779599999999962

Number of H-Donors: 8

Number of H-Acceptors: 9

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT005754	CC(C)C[C@H](N)C(=O)O.N=C(N)NCC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O>>CC(C)C[C@H](N)C(=O)N[C@@H](CCNC(=N)N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O	RXN-15937
AKRT016242	N=C(N)NCC[C@H](N)CC(=O)O.Nc1ccn([C@H]2C=C[C@H](N)[C@@H](C(=O)O)O2)c(=O)n1>>N=C(N)NCC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O	RXN-15938