Elsamitrucin

HCID 5362259

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Grundinformationen

CAS: 97068-30-9
Standard-SMILES: CO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@H](C)[C@H](O)[C@]2(C)O)O[C@H](C)[C@@H]1O
InChIKey: MGQRRMONVLMKJL-KWJIQSIXSA-N
Summenformel: C33H35NO13
Durchschnittliche Molmasse: 653,6 g/mol
Monoisotopische Masse: 653,21084018

Überblick

Elsamicin A is a glycoside and a benzochromenone.

Namen und Bezeichner

Bevorzugter Name: Elsamitrucin
IUPAC: 3-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
Englischer Name: Elsamitrucin
Summenformel: C33H35NO13
Molmasse: 653.63

Namen und Synonyme

ELSAMITRUCINElsamicin A97068-30-9ElsamitrucinaElsamitrucineElsamitrucinumBBM-2478ABMY-28090ZTV0FOB6NU10-O-ElsaminosylelsarosylchartarinNSC-369327BBM 2478A

Weitere Namen anzeigen

E-87/025Chartreusin analogAntibiotic BBM 2478AMGQRRMONVLMKJL-KWJIQSIXSA-N10-[[2-O-(2-Amino-3-O-methyl-2,6-dideoxy-α-D-galactopyranosyl)-3-C-methyl-6-deoxy-β-D-galactopyranosyl]oxy]-6-hydroxy-1-methylbenzo[h][1]benzopyrano[5,4,3-cde][1]benzopyran-5,12-dioneBenzo[h][1]benzopyrano[5,4,3-cde][1]benzopyran-5,12-dione, 10-[[2-O-(2-amino-2,6-dideoxy-3-O-methyl-α-D-galactopyranosyl)-6-deoxy-3-C-methyl-β-D-galactopyranosyl]oxy]-6-hydroxy-1-methyl-

BRN 52148133-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dioneDTXSID101028137Benzo(h)(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,12-dione, 10-((2-O-(2-amino-2,6-dideoxy-3-O-methyl-alpha-D-galactopyranosyl)-6-deoxy-3-C-methyl-beta-D-galactopyranosyl)oxy)-6-hydroxy-1-methyl-3-((2S,3R,4S,5S,6R)-3-((2R,3R,4R,5S,6R)-3-amino-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-8-hydroxy-15-methyl-11,18-dioxapentacyclo(10.6.2.02,7.09,19.016,20)icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dioneRefChem:590719DTXCID101513712Benzo(h)(1)benzopyrano(5,4,3-cde)(1)ebnzopyran-5,12-dione,10((2-O-(2-amino-2,6-dideoxy-3-O-methyl-alpha-D-galactopyranosyl)-6-deoxy-3-C-methyl-beta-D-galactopyranosyl)oxy)-6-hydroxy-1-methyl

Datenbank-Bezeichner

CAS: 97068-30-9
PubChem CID: 5362259
DTXSID: DTXSID101028137
ChEMBL: CHEMBL2106409
ChEBI: CHEBI:222664
UNII: ZTV0FOB6NU
Nikkaji: J39.183B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 206 Å²
H-Brücken-Donoren: 5
H-Brücken-Akzeptoren: 14
Frei drehbare Bindungen: 5
Schwere Atome: 47
Formalladung: 0
Komplexität: 1.210

Experimentelle und physikochemische Eigenschaften

Drugs · 2 Einträge

Pharmaceuticals -> Antibiotics

Pharmaceuticals -> Listed in ZINC15

Physikochemische Eigenschaften

Siedepunkt: 913.2 · 913.2±65.0 °C(Predicted)
Dichte: 1.57 · 1.57±0.1 g/cm3(Predicted)
pka: 6.65 · 6.65±0.20(Predicted)

Chemie und Industrie

Pharmakologische Informationen

Mechanism of ActionElsamitrucin induces single strand breaks in DNA and inhibits topoisomerase I and II, enzymes that play an important role in DNA replication.

Biological Half-Life36–60 h

MeSH Pharmacological ClassificationChemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms.