기본 정보
- CAS
64-85-7- 표준 SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO- InChIKey
ZESRJSPZRDMNHY-YFWFAHHUSA-N- 분자식
- C21H30O3
- 평균 분자량
- 330.5 g/mol
- 단동위원소 질량
- 330.21949481
개요
11-deoxycorticosterone is a mineralocorticoid that is progesterone substituted at position 21 by a hydroxy group. It has a role as a mouse metabolite and a human metabolite. It is a primary alpha-hydroxy ketone, a mineralocorticoid, a 21-hydroxy steroid, a 20-oxo steroid and a 3-oxo-Delta(4) steroid. It is functionally related to a progesterone.
이름 및 식별자
- 우선 이름
- Deoxycorticosterone
- IUPAC
- (8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
- 영어명
- Desoxycorticosterone
- 분자식
- C21H30O3
- 분자량
- 330.46
이름 및 동의어
Desoxycortonedesoxycorticosterone21-HydroxyprogesteroneDeoxycorticosterone11-Deoxycorticosterone64-85-7CortexoneDeoxycortoneReichstein's substance Q11-Desoxycorticosterone4-Pregnen-21-ol-3,20-dioneDesossicortone
이름 더 보기
DOC21-hydroxypregn-4-ene-3,20-dioneCorthormon
Kendall's desoxy compound B11-DehydroxycorticosteroneDesoxycorticosteronum21-Hydroxy-4-pregnene-3,20-dionePregn-4-ene-3,20-dione, 21-hydroxy-DesoxicortonaDesoxycortonumDTXSID0045254
데이터베이스 식별자
- CAS
64-85-7- PubChem CID
- 6166
- DTXSID
DTXSID0045254- ChEMBL
CHEMBL1498- ChEBI
CHEBI:16973- UNII
- 40GP35YQ49
- EC Number
- 200-596-4
- Nikkaji
- J1.407I
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 54.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 606
실험 및 물리화학적 성질
Drugs
DEA NFLIS-Drug Category -> Steroids
Pharmaceuticals -> Steroids
LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
SpringerMaterials PropertiesChemical shift
LogP
2.88
3.08
Solubility0.0595 mg/mL at 37 °C
Human DrugsPharmaceuticals
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point141 - 142 °C
Physical DescriptionSolid
Collision Cross Section185.7 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0045254]
물리화학적 성질
안전 및 규제
GHS 분류
GHS Classification
Warning
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P260, P280, P318, P319, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesCarc. 2 (100%)
독성 정보
Health EffectsChronically high levels of deoxycorticosterone are associated with the inborn errors of metabolism known as Congenital adrenal hyperplasia.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
안전 데이터
- wgk
- 3
- rtecs
- HG0350000
- ridadr
- UN 2811 6.1/PG 2
- risk_code
- 40-48-39/23/24/25-23/24/25-11
- hazard_code
- Xn,T,F
- safety_code
- 22-24/25-45-36/37-16-7
- Hazard Classifications
- Carc. 2STOT RE 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
ATC Code
H - Systemic hormonal preparations, excl. sex hormones and insulins
QH - Systemic hormonal preparations, excl. sex hormones and insulin
Metabolism/Metabolites21-hydroxy-progesterone is a known human metabolite of progesterone.
MeSH Pharmacological Classification
A group of CORTICOSTEROIDS primarily associated with water and electrolyte balance. This is accomplished through the effect on ION TRANSPORT in renal tubules, resulting in retention of sodium and loss of potassium. Mineralocorticoid secretion is itself regulated by PLASMA VOLUME, serum potassium, and ANGIOTENSIN II.
Tissue LocationsAll Tissues
Cellular LocationsCytoplasm
Metabolite Pathways11-beta-hydroxylase deficiency (CYP11B1)
용도 및 제조
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
Use ClassificationPharmaceuticals
응용 분야
용도A mineralocorticoid that occurs in adrenal cortex. It acts as a precursor to Aldosterone (A514700).
일반 설명11-Deoxycorticosterone is a steroid hormone produced in the adrenal glands that acts as a precursor for the hormone aldosterone. Levels of 11-deoxycorticosterone are measured by LC-MS/MS to aid in diagnosing disorders of steroid synthesis, such as 11-hydroxylase deficiency and glucocorticoid responsive hyperaldosteronism. This Certified Spiking Solution is suitable for use as starting material inlinearity standards, calibrators, and controls for numerous LC-MS/MS applications in endocrinology, clinical chemistry, and neonatal screening.
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