1,6,11(2H)-Naphthacenetrione, 4-((6-deoxy-2,4-di-O-methyl-alpha-L-mannopyranosyl)oxy)-3,4-dihydro-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl-
Grundinformationen
- CAS
54526-94-2- Standard-SMILES
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)[C@@H](O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC)[C@H](OC)[C@](C)(O)C3=O- InChIKey
VHJWDTPKSIFZBV-IDORXPLKSA-N- Summenformel
- C29H32O13
- Durchschnittliche Molmasse
- 588,6 g/mol
- Monoisotopische Masse
- 588,18429107
Überblick
CID 9894712 has been reported in Streptomyces with data available.
Namen und Bezeichner
- Bevorzugter Name
- 1,6,11(2H)-Naphthacenetrione, 4-((6-deoxy-2,4-di-O-methyl-alpha-L-mannopyranosyl)oxy)-3,4-dihydro-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl-
- IUPAC
- (2S,3S,4R)-2,5,7-trihydroxy-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
- Englischer Name
- STEFFIMYCIN B
- Summenformel
- C29H32O13
- Molmasse
- 588.56
Namen und Synonyme
54526-94-2NSC 204855NSC204855U 40615orb3133156CHEMBL53976171,6,11(2H)-Naphthacenetrione, 4-((6-deoxy-2,4-di-O-methyl-alpha-L-mannopyranosyl)oxy)-3,4-dihydro-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl-2,5,7-trihydroxy-4-[(2S,3R,4R,5R,6S)-4-hydroxy-3,5-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trioneHY-N8470MFCD01713106CID 9894712CS-0144625
Weitere Namen anzeigen
u40615STEFFIMYCIN BSteffimycin 4'-methyl ether5,7-trihydroxy-3,9-dimethoxy-2-methyl-l)oxy)-4-dihydro-21,6,11(2h)-naphthacenetrione,4-((6-deoxy-2,4-di-o-methyl-alpha-l-mannopyranosy4-(2-O,4-O-Dimethyl-α-L-rhamnopyranosyloxy)-3,4-dihydro-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl-1,6,11(2H)-naphthacenetrione4-[(2-O,4-O-Dimethyl-6-deoxy-α-L-mannopyranosyl)oxy]-3,4-dihydro-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl-1,6,11(2H)-naphthacenetrione
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 188 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 13
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 42
- Formalladung
- 0
- Komplexität
- 1.050
Physikochemische Eigenschaften
- Siedepunkt
- 801.2 · 801.2±65.0 °C(Predicted)
- Dichte
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- DMF: soluble; DMSO: soluble; Ethanol: soluble; Methanol: soluble
- Aggregatzustand
- A lyophilisate
- pka
- 5.09 · 5.09±0.70(Predicted)
Chemie und Industrie
Anwendungen
VerwendenSteffimycin B is an anthracycline metabolite isolated from a Streptomyces sp., with antibacterial and antineoplastic properties. Crystallographic studies of binding to DNA suggest that it has a higher CpG base sequence specificity over the TpA step, similar to that of daunorubicin and nogalamycin. A close analogue was shown to be active against ras oncogene-expressed cells.
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