Molecule

Epelmycin A

AlkaPlorer ID: AK004107

Synonym: None

IUPAC Name: methyl (1S,2R,4S)-4-[(2S,4R,5S,6S)-4-(dimethylamino)-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

Structure

SMILES: CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H](N(C)C)[C@H](O[C@H]3CC[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)C2=C(O)C3=C(C(=O)C4=CC=CC(O)=C4C3=O)C(O)=C2[C@@H]1C(=O)OC

InChI: InChI=1S/C42H53NO15/c1-8-42(51)17-26(31-32(35(42)41(50)52-7)39(49)33-34(38(31)48)37(47)30-21(36(33)46)10-9-11-24(30)45)57-29-16-22(43(5)6)40(20(4)55-29)58-28-15-13-25(19(3)54-28)56-27-14-12-23(44)18(2)53-27/h9-11,18-20,22,25-29,35,40,45,48-49,51H,8,12-17H2,1-7H3/t18-,19-,20-,22+,25-,26-,27-,28-,29+,35+,40+,42+/m0/s1

InChIKey: GSCMQULDSZTLKO-NFDDGJDISA-N

Reference

Anthracycline metabolites from Streptomyces violaceus A262. II. New anthracycline epelmycins produced by a blocked mutant strain SU2-730.

PubChem CID: 139589246

LOTUS: LTS0021985

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NPAtlas: NPA021294

Source

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

Properties Information

Molecule Weight: 811.8780000000003

TPSA？: 217.05

MolLogP？: 3.892500000000004

Number of H-Donors: 4

Number of H-Acceptors: 16

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi