기본 정보
- CAS
24385-10-2- 표준 SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O- InChIKey
IBZGBXXTIGCACK-CWKPULSASA-N- 분자식
- C21H18O9
- 평균 분자량
- 414.4 g/mol
- 단동위원소 질량
- 414.09508215
이름 및 식별자
- 우선 이름
- Adriamycin aglycone
- IUPAC
- (7S,9S)-6,7,9,11-tetrahydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
- 현지명
- 아드리아마이시논
- 영어명
- Doxorubicinone
- 분자식
- C21H18O9
- 분자량
- 414.36
이름 및 동의어
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
이름 더 보기
아드리아마이시논D2-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
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 162 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 738
물리화학적 성질
- 녹는점
- 223 · 223-225°C
- 끓는 점
- 741.2 · 741.2±60.0 °C(Predicted)
- 밀도
- 1.671 · 1.671±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Amber Vial, -20°C Freezer
- 용해도
- 디옥산(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 7.45 · 7.45±0.60(Predicted)
- 색상
- 빨간색에서 매우 어두운 빨간색까지
- 안정성
- 감광성
- 주요 응용
- 의약품(소분자)
- 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
화학적 성질
Red Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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.
유해성 정보
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%)
규제 정보
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.
안전 데이터
- wgk
- WGK 3
- HS 번호
화학 및 산업
응용 분야
개요Doxorubicinone 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.
용도A metabolite of Doxorubicin (Dx).
일반 설명Doxorubicinone (adriamycinone) is an aglycone. It is a metabolite of adriamycin converted in the body, and another metabolite is amycinol [1]. Adriamycin nephropathy (AN) is a rodent model of chronic kidney disease. AN is characterized by podocyte injury followed by glomerulosclerosis, tubulointerstitial inflammation and fibrosis.
상·하류 제품 정보
하류 제품
공급사64 곳
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
관련 반응
2건
화합물 노트
불러오는 중…