노갈라마이신
Antibiotic from Streptomyces nogalater
기본 정보
- CAS
1404-15-5- 표준 SMILES
COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](OC2OC(C)C(OC)C(C)(OC)C2OC)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O- InChIKey
KGTDRFCXGRULNK-QNQBSKBHSA-N- 분자식
- C39H49NO16
- 평균 분자량
- 787.8 g/mol
- 단동위원소 질량
- 787.30513448
이름 및 식별자
- 우선 이름
- Antibiotic from Streptomyces nogalater
- IUPAC
- methyl (1S,10S,12S,13R,21S,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-(3,4,5-trimethoxy-4,6-dimethyloxan-2-yl)oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate
- 현지명
- 노갈라마이신
- 영어명
- NOGALAMYCIN
- 분자식
- C39H49NO16
- 분자량
- 787.8
이름 및 동의어
NSC 70845Antibiotic from Streptomyces nogalaterSCHEMBL1649692CHEMBL1991217methyl (1S,10S,12S,13R,21S,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-(3,4,5-trimethoxy-4,6-dimethyloxan-2-yl)oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylateMethyl 23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylateNCI60_038415PD0112662,2-b]oxocin-14-carboxylic acid, 11-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-.alpha.-L-mannopyranosyl)oxy]-4-(dimethylamino)-3,4,5,6,9,11,12,13,14,16-decahydro-3,5,8,10,13-pentahydroxy-6,13-dimethyl-9,16-dioxo-, methyl ester, (2.alpha.,3.beta.,4.alpha.,5.beta.,6.alpha.,11.beta.,13.alpha.,14.alpha.)-(+)-2,2-b]oxocin-14-carboxylic acid, 11-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methyl-.alpha.-L-mannopyranosyl)oxy]-4-(dimethylamino)-3,4,5,6,9.11,12,13,14,16-decahydro-3,5,8,10,13-pentahydroxy-6,13-dimethyl-9,16-dioxo-2,6-epoxy-2H-naphthaceno[1,2-b]oxocin-14-carboxylic acid, 11-[(6-deoxy-3-C-methyl-2,3,4-tri-O-methylhexopyranosyl)oxy]-4-(dimethylamino)-3,4,5,6,9,11,12,13,14,16-decahydro-3,5,8,10,13-pentahydroxy-6,13-dimethyl-9,16-dioxo-, methyl ester, (2S,3S,4R,5R,...methyl dimethylamino-pentahydroxy-dimethyl-dioxo-(3,4,5-trimethoxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-[?]carboxylate
이름 더 보기
노갈라마이신U 15167U-15167nsc-70845noramycinAIDS031122NOGALAMYCINnogalomycinNogalamyicnNogalamycineNogalamycinum
데이터베이스 식별자
- CAS
1404-15-5- PubChem CID
- 250876
- ChEMBL
CHEMBL1991217
물성
구조 계산 물성
- XLogP
- 1.1
- 극성 표면적
- 229 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 56
- 형식 전하
- 0
- 복잡도
- 1,530
물리화학적 성질
- 녹는점
- 195 · 195-196° (dec)
- 끓는 점
- 658.61 °C · 658.61°C (rough estimate)
- 밀도
- 1.2095 · 1.2095 (rough estimate)
- 굴절률
- 1.765 · 1.7650 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- DMF: Soluble; DMSO: Soluble; Ethanol: soluble; Methanol: Soluble
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 7.45 · 7.45 (60% ethanol)
- 색상
- MeOH에서 침전된 주황색-빨간색 결정
- 생물학적 소스
- Streptomyces nogalater
- InChIKey
- KGTDRFCXGRULNK-UHFFFAOYSA-N
- SMILES
- COC1C(C)OC(OC2CC(C)(O)C(C(=O)OC)c3cc4C(=O)c5c6OC7OC(C)(C(O)C(C7O)N(C)C)c6cc(O)c5C(=O)c4c(O)c23)C(OC)C1(C)OC
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- rtecs
- RA4550000
- 독성
- LD50 in mice (mg/kg): 11.75 i.v., 4.79 i.p. (Hadidian)
- risk_code
- 45-46-61-20/21/22
- hazard_code
- T
- safety_code
- 53-22-36/37/39-45
- Hazard Classifications
- Acute Tox. 4 OralCarc. 1BRepr. 1B
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
응용 분야
용도Nogalamycin is an unusual anthracycline produced by Streptomyces nogalater var. nogalater, reported by researchers at Upjohn in 1965. Nogalamycin contains two saccharides. The neutral monosaccharide attaches to the D ring, similar to the aminoglycoside moieties of the doxorubicin class, while the second, basic saccharide attaches to the phenolic group on the A ring in the ortho position to form a unique family of hexacyclic anthracyclines. Nogalamycin is potent antibacterial and antitumor agent that interacts with DNA by intercalation.
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