Taurocholic Acid

Details

• Internal ID: c54648a9-75ce-444f-b844-5bbbbed9dafa
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives
• IUPAC Name: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
• InChI: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
• InChI Key: WBWWGRHZICKQGZ-HZAMXZRMSA-N
• Popularity: 10,077 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₅NO₇S
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.29167395 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: 2.20

Synonyms

• 81-24-3
• Cholaic acid
• Cholyltaurine
• N-Choloyltaurine
• Cholic acid taurine conjugate
• Taurine, N-choloyl-
• Acidum cholatauricum
• 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid 24-taurine
• 5E090O0G3Z
• 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid
• NSC-25505
• Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-
• CHEBI:28865
• DTXSID00883259
• 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
• N-(3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholan-24-oyl)-taurine
• ethanesulfonic acid, 2-[[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-
• 2-(((4R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanoyl)amino)ethanesulfonic acid
• 2-((4R)-4-((1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecan-14-yl)pentanamido)ethane-1-sulfonic acid
• 2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
• 2-{[(3Alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
• Taurocholate, Sodium
• RefChem:891197
• DTXCID601022803
• 2-((3-alpha,7-alpha,12-alpha-trihydroxy-24-oxo-5-beta-cholan-24-yl)amino)ethanesulfonic acid
• 2-(4-((5R,7S,9R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo(8.7.0.02,7.011,15)heptadecan-14-yl)pentanamido)ethane-1-sulfonic acid
• 201-336-2
• NSC25505
• NSC 25505
• 2-((3-alpha,7-alpha,12-alpha-Trihydroxy-24-oxo-5-be ta-cholan-24-yl)amino)ethanesulfonic acid
• N-choloyl-taurine
• 2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
• 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl)amino)ethanesulphonic acid
• C26H45NO7S
• [3H]-taurocholate
• HSDB 832
• Taurocholic acid sodium salt hydrate
• [3H]taurocholic acid
• [3H]-taurocholic acid
• EINECS 201-336-2
• Choloyl-taurine
• UNII-5E090O0G3Z
• taurocholate acid
• tauro-cholic acid
• Spectrum5_002015
• bmse000927
• SCHEMBL3705
• Taurocholic acid (Standard)
• BIDD:PXR0195
• TAUROCHOLIC ACID [MI]
• CHEMBL224867
• GTPL4546
• GTPL4547
• orb1818983
• TAUROCHOLIC ACID [HSDB]
• HY-B1788R
• MSK2582
• WBWWGRHZICKQGZ-HZAMXZRMSA-N
• HMS2090N18
• HY-B1788
• BDBM50375594
• EBC-27260
• LMST05040001
• MFCD00053458
• AKOS030242840
• DB04348
• 2-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonic acid
• Ethanesulfonic acid, 2-[[(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-
• MS-29575
• CS-0013819
• NS00002884
• 3.BETA.-HYDROXYDINOR-5-CHOLENIC ACID
• G12125
• AB01275537-01
• EN300-19734139
• SR-05000001533
• 3a,7a,12a-Trihydroxy-5b-cholanic acid-24-taurine
• Q2659931
• SR-05000001533-1
• BRD-K81062487-001-05-8
• WLN: L E5 B666TJ A1 DQ E1 FY1&2VM2SWQ KQ OQ
• 3.alpha.,12.alpha.-Trihydroxy-5.beta.-cholanic acid 24-taurine
• 2-[(3.alpha.,12.alpha.-Trihydroxy-24-oxo-5.beta.-cholan-24-yl)amino]ethanesulfonic acid
• 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid N-(2-sulfoethyl)amide
• 2-(((3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-3,7,12-TRIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ETHANESULFONIC ACID
• 2-((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid
• 2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethane-1-sulfonic acid
• 2-{[(3beta,5beta,7alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
• Ethanesulfonic acid,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL220	P22303	Acetylcholinesterase	99.69%	94.45%
CHEMBL2179	P04062	Beta-glucocerebrosidase	99.57%	85.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.83%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	95.64%	95.93%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.95%	98.05%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.36%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.27%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	92.40%	91.19%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.18%	93.10%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	90.60%	95.34%
CHEMBL255	P29275	Adenosine A2b receptor	90.51%	98.59%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.99%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.79%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.45%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.06%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.96%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.55%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.49%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.29%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.74%	90.08%
CHEMBL237	P41145	Kappa opioid receptor	86.68%	98.10%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	86.34%	81.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.22%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.57%	95.50%
CHEMBL2664	P23526	Adenosylhomocysteinase	85.56%	86.67%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.47%	98.75%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	84.87%	96.03%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.35%	95.83%
CHEMBL238	Q01959	Dopamine transporter	83.76%	95.88%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.69%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.62%	91.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.07%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.80%	94.45%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.71%	96.25%
CHEMBL2514	O95665	Neurotensin receptor 2	82.60%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.40%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.36%	96.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.16%	94.66%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.89%	96.61%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.43%	92.78%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.82%	89.05%
CHEMBL5646	Q6L5J4	FML2_HUMAN	80.77%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.71%	89.67%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.56%	96.77%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.52%	91.38%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.39%	97.29%
CHEMBL4302	P08183	P-glycoprotein 1	80.30%	92.98%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6675
• LOTUS: LTS0088742
• wikiData: Q2659931