Adriamycin aglycone
Grundinformationen
- CAS
24385-10-2- Standard-SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O- InChIKey
IBZGBXXTIGCACK-CWKPULSASA-N- Summenformel
- C21H18O9
- Durchschnittliche Molmasse
- 414,4 g/mol
- Monoisotopische Masse
- 414,09508215
Namen und Bezeichner
- Bevorzugter Name
- Adriamycin aglycone
- IUPAC
- (7S,9S)-6,7,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
- Englischer Name
- Doxorubicinone
- Summenformel
- C21H18O9
- Molmasse
- 414.36
Namen und Synonyme
DoxorubicinoneAdriamycinone24385-10-2Adriamycin aglyconeDoxorubicin aglyconeX023T6C35L5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,10,11-tetrahydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S-cis)-DTXSID70875303(7S,9S)-9-glycoloyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinoneRefChem:109840DTXCID701772330(7S,9S)-6,7,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Weitere Namen anzeigen
D2-N-Nitroso desmethyldoxycyclineadriamycinaglyconeEpirubicin aglyconEpirubicin aglyconeDoxorubicinone-13C-D3Epirubicin Hydrochloride Impurity A
(8S,10S)-6,8,10,11-tetrahydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione(8S,10S)-6,8,10,11-tetrahydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dioneCCRIS 7633AdriamycinonUNII-X023T6C35L(8S,10S)-6,8,10,11-Tetrahydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydronaphthacene-5,12-dione (Doxorubicin Aglycone, Doxorubicinone)C21H18O9Doxorubicinone; (8S,10S)-6,8,10,11-Tetrahydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione; Doxorubicin Hydrochloride Impurity D; Epirubicin Hydrochloride Impurity A; Doxorubicin Impurity D; Epirubicin Impurity A
Datenbank-Bezeichner
- CAS
24385-10-2- PubChem CID
- 72401
- DTXSID
DTXSID70875303- ChEMBL
CHEMBL3544660- ChEBI
CHEBI:165223- UNII
- X023T6C35L
- EC Number
- 685-488-9
- Nikkaji
- J16.717G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,6
- Polarare Oberfläche (TPSA)
- 162 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 30
- Formalladung
- 0
- Komplexität
- 738
Physikochemische Eigenschaften
- Schmelzpunkt
- 223 · 223-225°C
- Siedepunkt
- 741.2 · 741.2±60.0 °C(Predicted)
- Dichte
- 1.671 · 1.671±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer
- Löslichkeit
- Dioxane (Slightly), DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 7.45 · 7.45±0.60(Predicted)
- Farbe
- Red to Very Dark Red
- Stabilität
- Light Sensitive
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/C21H18O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,22-23,26-27,29H,5-7H2,1H3/t10-,21-/m0/s1
- InChIKey
- IBZGBXXTIGCACK-CWKPULSASA-N
- SMILES
- C1(OC)=C2C(C(=O)C3=C(C2=O)C(O)=C2C(C[C@@](O)(C(CO)=O)C[C@@H]2O)=C3O)=CC=C1
- CAS Datenbank
- 24385 · 24385-10-2
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H340 (100%): May cause genetic defects [Danger Germ cell mutagenicity]；H350 (100%): May cause cancer [Danger Carcinogenicity]；H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]
P203, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P318, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,10,11-tetrahydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 3 (100%)；Acute Tox. 3 (100%)；Acute Tox. 3 (100%)；Muta. 1B (100%)；Carc. 1B (100%)；Repr. 1B (100%)
Regulatorische Informationen
Regulatory Information
5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,10,11-tetrahydroxy-8-(hydroxyacetyl)-1-methoxy-, (8S,10S)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Sicherheitsdaten
- wgk
- WGK 3
- hs_code
- 29147000
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
BeschreibungDoxorubicinone is a metabolite of the anthracycline antitumor antibiotic doxorubicin . Doxorubicinone inhibits mitochondrial succinoxidase from bovine heart and reduces the mitochondrial inner membrane potential in rat heart and liver mitochondria in a concentration-dependent manner. Doxorubicinone (40 μM) increases pentose phosphate pathway flux by 45% and reduces activity of glutathione peroxidase (GPx) and superoxide dismutase (SOD) by 17 and 60%, respectively, in human erythrocytes. It also induces cytotoxicity in patient-derived ovarian cancer colonies in a concentration-dependent manner.
VerwendenA metabolite of Doxorubicin (Dx).
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