Epothilone A

CS-555 · CS-1899 · Epothile · Ebomycin A · Epothilon A · Epothilone-S · EPOTHILONE A · (-)-EPOTHILONE A

https://huagongshe.com/ko/chemical/448799

식별자 및 물리적 특성

CAS No.	152044-53-6
분자식	C26H39NO6S
평균 분자량	493.7 g/mol
단동위원소 질량	493.24980897 g/mol
SMILES	C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIKey	HESCAJZNRMSMJG-KKQRBIROSA-N
PubChem CID	448799
ChEMBL	CHEMBL329993
ChEBI	CHEBI:31549
DTXSID	DTXSID10332288

화학 및 물리적 성질

XLogP	4
극성 표면적	137
수소 결합 공여자 수	2
수소 결합 수용자 수	8
회전 가능 결합 수	2
무거운 원자 수	34
형식 전하	0
복잡도	770
지질	Polyketides [PK] -> Macrolides and lactone polyketides [PK04]
녹는점	95℃
끓는 점	683.3±55.0 °C(Predicted)
밀도	1.143
저장 조건	-20°C
용해도	클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태	고체
pKa(산도 계수)	13.57±0.70(Predicted)
색상	흰색에서 황백색까지
안정성	Stable under recommended storage conditions., Stable Under Recommended Storage C
InChIKey	HESCAJZNRMSMJG-KKQRBIROSA-N
SMILES	[C@]12([H])[C@]([H])(O1)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(/C)=C/C1=CSC(C)=N1)C2

안전 및 규제

규제 정보	4,17-Dioxabicyclo14.1.0heptadecane-5,9-dione, 7,11-dihydroxy-8,8,10,12-tetramethyl-3-(1E)-1-methyl-2-(2-methyl-4-thiazolyl)ethenyl-, (1S,3S,7S,10R,11S,12S,16R)-: 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.
Minimum Risk Level	Acute Oral: 0.01 mg/kg/day (L134)
Treatment	EYES: irrigate opened eyes for several minutes under running water. INGESTION: do not induce vomiting. Rinse mouth with water (never give anything by mouth to an unconscious person). Seek immediate medical advice. SKIN: should be treated immediately by rinsing the affected parts in cold running water for at least 15 minutes, followed by thorough washing with soap and water. If necessary, the person should shower and change contaminated clothing and shoes, and then must seek medical attention. INHALATION: supply fresh air. If required provide artificial respiration.
건강 영향	PBB exposure may cause weight loss, skin disorders (such as acne), nervous and immune systems effects, and effects on the liver, kidneys, and thyroid gland. (L628)
노출 경로	Oral (L628)inhalation (L628)dermal (L628)
독성 요약	The exact mechanism of toxicty of PBBs varies depending on the specific congener. The predominant interaction is believed to involve the aryl hydrocarbon receptor (AhR). PBBs bind to and activate the AhR, which in turn initiates the transcriptional upregulation of a number of genes, affecting biochemical and endocrine pathways, cell cycle regulation, morphogenesis, oxidative stress response, and various other processes. This results in the numerous toxic responses characteristic of PBBs. Some of the known induced genes include the cytochrome P-450-dependent monooxygenases CYP1A1 and CYP1A2. (L628)
Signs and Symptoms	Symptoms of PBB exposure may include nausea, abdominal pain, loss of appetite, joint pain, fatigue, and weakness. (L629)
Carcinogen Classification	2A, probably carcinogenic to humans. (L135)
수질 위해 등급(WGK)	3

용도

The epothilones are a novel class of antineoplastic agents possessing antitubulin activity. Epothilone A, B isolated from Sorangium cellulosum was associated with cell cycle arrest at G2/M transition and apoptosis that was resisted with overexpression of β-tubulin and P-glycoprotein in human bladder carcinoma cell.