Deoxycholic Acid

HCID 222528CAS 83-44-3

基本情報

標準SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey
KXGVEGMKQFWNSR-LLQZFEROSA-N
分子式
C24H40O4
平均分子量
392.6 g/mol
単同位体質量
392.29265976

概要

Deoxycholic acid is a bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively. It has a role as a human blood serum metabolite. It is a C24-steroid, a dihydroxy-5beta-cholanic acid and a bile acid. It is a conjugate acid of a deoxycholate.

名称と識別子

優先名称
Deoxycholic Acid
IUPAC
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

名称と別名

DEOXYCHOLIC ACID83-44-3CholerebicCholeic acidCholorebicDegalolDroxolanDeoxycholatic acidPyrocholSeptocholDesoxycholsaeure7-Deoxycholic acid
名称をさらに表示
7alpha-Deoxycholic acid3alpha,12alpha-Dihydroxy-5beta-cholanic acidCholic acid, deoxy-3,12-Dihydroxycholanic acidATX-101Dihydroxycholanoic acidDeoxy cholic acid3alpha,12alpha-Dihydroxy-5beta-cholan-24-oic acid

データベース識別子

CAS
83-44-3
PubChem CID
222528
DTXSID
DTXSID0042662
ChEMBL
CHEMBL406393、CHEMBL453873
ChEBI
CHEBI:28834
UNII
005990WHZZ
EC Number
201-478-5
Nikkaji
J3.873C

物性

構造計算による物性

XLogP
4.9
極性表面積
77.8 Ų
水素結合供与体数
3
水素結合受容体数
4
回転可能結合数
4
重原子数
28

実験および物理化学的性質

Chemical Classes · 2 件

Bile Acids -> Quant Bile Acids

Other Classes -> Organic Acids

DrugsPharmaceuticals -> Listed in ZINC15
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
SpringerMaterials PropertiesCrystal structure
LogP · 2 件

log Kow = 3.50

3.50

Food AdditivesEMULSIFIER OR EMULSIFIER SALT -> FDA Substance added to food

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Cholan-24-oic acid, 3,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-

Status: Active Update: 24-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24692

Deoxycholic acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Cholan-24-oic acid, 3,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-: Human health tier I assessment
Hazards SummaryEmergency treatment: symptomatic drug ingestion; [HSDB] An irritant; [MSDSonline]
Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全と保護具

Disposal Methods · 1 件

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

毒性情報

Interactions · 3 件

...COMPETITION FOR EXTRAVASCULAR BINDING SITES BY DEOXYCHOLIC ACID MAY EXPLAIN REDUCED VOL OF DISTRIBUTION OF BROMSULFOPHTHALEIN IN PRESENCE OF BILE ACID.

COMPD INCL DEOXYCHOLATE POTENTIATED ANTISTAPHYLOCOCCI ACTIVITY OF GENTAMYCIN, MONOMYCIN, KANAMYCIN, & NEOMYCIN.

Deoxycholic acid was tested alone and as a promoter of N-nitrosobis(2-hydroxypropyl)amine induced carcinogenesis in the hamster. Three groups of 5 to 6-wk-old male Syrian hamsters (SYR)/NI were used and 10 animals per group were given subcutaneous injections of 0.9% NaCl, once per week for 5 weeks. Group 1 received no further treatment; groups 2 and 3 received 0.1% and 0.5% DCA in their feed for 30 weeks, respectively. Animals were autopsied at week 35. There was no significant difference in body wt. between groups 1 and 2, whereas there was a significant decrease in body weight for group 3 (P<0.005). There were no liver tumors, bile duct proliferation, gallbladder lesions or polyps, pancreatic lesions, or pancreatic duct hyperplasia in these 3 groups. In the promoter study, three groups of 5 to 6-wk-old hamsters (number not stated) were given a subcutaneous injection of 500 mg/kg body wt. N-nitrosobis(2-hydroxypropyl)amine per week for 5 weeks. Group 4 received no further treatment and the N-nitrosobis(2-hydroxypropyl)amine treatment was followed by 0.1% DCA (group 5) , or 0.5% DCA (group 6) in the feed for 30 weeks. There was a significant body weight loss (P<0.005) for groups 5 and 6 compared to group 4. DCA significantly increased the induction of cholangiocarcinomas 10/19 in group 5 (P<0.006); 9/25 in group 6 (P<0.05) compared to group 4 which had 1/15. Pancreatic carcinomas were significantly increased in group 5 (14/19, P<0.03). Therefore, under the conditions of this experiment, DCA was not carcinogenic when given alone but was an effective promoter of N-nitrosobis(2-hydroxypropyl)amine-induced hepatic and pancreatic carcinogenesis in hamsters.

Health EffectsChronically high levels of deoxycholic acid are associated with several forms of cancer including colon cancer.
Natural Pollution Sources · 2 件

DEOXYCHOLIC /ACID IS/...FORMED IN INTESTINE BY ACTION OF /ENTERIC/ BACTERIA ON SECRETED BILE ACIDS.

OCCURS IN BILE OF MAN, OX, SHEEP, DOG, GOAT & RABBIT.

Human Toxicity Excerpts · 2 件

Excess bile acids reaching the colon can reduce net water absorption and cause diarrhea. /Bile acids/

FOLLOWING IV INJECTION OF BILE SALTS...THERE IS MARKED FALL IN BLOOD PRESSURE ACCOMPANIED BY A BRADYCARDIA. ...JAUNDICE... IV, BILE SALTS CAUSE SKELETAL MUSCULAR HYPERACTIVITY, TWITCHING, SPASM, DECR IN THRESHOLD FOR NERVE IMPULSES. ...BILE ACIDS...CAUSE LYSIS OF RED & WHITE BLOOD CELLS. /BILE SALTS & BILE ACIDS/

Carcinogen ClassificationNot listed by IARC.
Drug Induced Liver Injury · 6 件

Drug Induced Liver Injury Rank (DILIrank 2.0)

Deoxycholic acid

vNo-DILI-concern

0

No match

DOI:10.1016/j.drudis.2016.02.015

化学と産業

薬理情報

ATC Code · 2 件

D - Dermatologicals

QD - Dermatologicals

Bionecessity · 1 件

Normal functioning of the GI tract depends on appropriate synthesis and enterohepatic circulation of bile acids ... which are synthesized from cholesterol The primary bile acids are cholic acid and chenodeoxycholic acid. Bacterial metabolism of these primary bile acids in the colon forms secondary bile acids, of which deoxycholic acid is the principal specie. Secondary bile acids are absorbed in the colon and cycle with the primary bile acids. Cholic acid, chenodeoxycholic acid, and deoxy- cholic acid constitute 95% of the biliary bile acids.

Protein Binding98%
Mechanism of Action · 3 件

As a bile acid, deoxycholic acid emulsifies fat in the gut. Synthetically derived deoxycholic acid, when injected, stimulates a targeted breakdown of adipose cells by disrupting the cell membrane and causing adipocytolysis. This results in an inflammatory reaction and clearing of the adipose tissue remnants by macrophages. Deoxycholic acid's actions are reduced by albumin and tissue-associated proteins, therefore its effect is limited to protein-poor subcutaneous fat tissue. Protein-rich tissues like muscle and skin are unaffected by deoxycholic acid, contributing to its safety profile.

IN SOLN CONJUGATED BILE SALTS FORM MICELLES IN WHICH LIPID MATERIALS MAY BE ENTRAINED. ...ALSO PROMOTE DIGESTION OF FATS BY STIMULATING PANCREATIC SECRETION & BY ACTIVATING PANCREATIC LIPASE. ... DEOXYCHOLIC.../ACID/ PROMOTE/S/ NET EXCRETION OF NA, K, & WATER IN COLON...MAY BE...FACTORS REGULATING COLONIC ABSORPTION.

DEOXYCHOLATE ADMIN DECR ABSORPTION OF CHOLESTEROL FROM HUMAN INTESTINAL TRACT. IT APPEARED TO INFLUENCE INTESTINAL FLORA AS ASSESSED INDIRECTLY BY ANALYSIS OF TYPES OF NEUTRAL STEROLS ELIM WITH FECES.

Metabolism/MetabolitesDeoxycholic acid is not metabolized to any significant extent under normal conditions.
FDA Pharmacological Classification · 6 件

005990WHZZ

DEOXYCHOLIC ACID

Established Pharmacologic Class [EPC] - Cytolytic Agent

Physiologic Effects [PE] - Decreased Cell Membrane Integrity

Deoxycholic acid is a Cytolytic Agent. The physiologic effect of deoxycholic acid is by means of Decreased Cell Membrane Integrity.

DEOXYCHOLIC ACID

用途と製造

Uses · 3 件

Naturally occurs in the bile of man, ox, sheep, dog, goat, and rabbit; [Merck Index] Used as emulsifying agent in food, a precursor in the synthesis of cortisone, and a gallbladder stimulant; [HSDB]

EMULSIFYING AGENT IN FOOD; PRECURSOR FOR ORG SYNTHESIS OF CORTISONE

CHOLERETIC

Methods of Manufacturing · 2 件

ISOLATION: WIELAND, SIEBERT, Z PHYSIOL CHEM 262, 1 (1939). FROM CHOLIC ACID: SIFFERD, US PATENT 2,765,316 (1956 TO ARMOUR). STRUCTURE & SYNTHESIS: LF LIESER, M FIESER, STEROIDS (REINHOLD, NY, 1959). LAB PREPN FROM OX BILE: GATTERMANN-WIELAND, PRAXIS DES ORGANISCHEN CHEMIKERS (DE GRUYTER, BERLIN, 40TH ED, 1961) PAGE 361.

Isolation from bile.

Formulations/PreparationsGRADES: TECHNICAL; FCC (AS DESOXYCHOLIC ACID)
Use ClassificationFood Additives -> EMULSIFIER -> JECFA Functional Classes
General Manufacturing Information · 5 件

Cholan-24-oic acid, 3,12-dihydroxy-, (3.alpha.,5.beta.,12.alpha.)-: ACTIVE

COMPLEXES WITH FATTY ACIDS HAVE BEEN STUDIED EXTENSIVELY: SOBOTKA, GOLDBERG, BIOCHEM J 26, 555 (1932); SOBOTKA, CHEM REV 15, 362 (1934). SURFACE ACTIVITY: IDEM, CHEMISTRY OF THE STEROIDS, NY (1938).

BILE ACIDS DO NOT OCCUR IN BILE AS SUCH BUT RATHER AS THE SALT FORM CONJUGATED WITH TAURINE OR GLYCINE. /BILE ACIDS/

AN ADDUCT WITH MENTHOL IS MARKETED UNDER NAME DEGALOL.

FORMS MOLECULAR COORDINATION COMPD (SO CALLED CHOLEIC ACIDS) WITH MANY SUBSTANCES;

関連反応

18 件

関連ノート

読み込み中…