Tìm theo
Glycochenodeoxycholic Acid
Thuốc Gốc
Small Molecule
CAS: 640-79-9
CTHH: C26H43NO5
PTK: 449.6233
A bile salt formed in the liver from chenodeoxycholate and glycine, usually as the sodium salt. It acts as a detergent to solubilize fats for absorption and is itself absorbed. It is a cholagogue and choleretic. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C26H43NO5
Phân tử khối
449.6233
Monoisotopic mass
449.314123491
InChI
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1
InChI Key
InChIKey=GHCZAUBVMUEKKP-GYPHWSFCSA-N
IUPAC Name
2-[(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid
Traditional IUPAC Name
chenodeoxycholylglycine
SMILES
C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Độ hòa tan
3.15 mg/L (at 20 °C)
logP
2.12
logS
-4.8
pKa (strongest acidic)
3.77
pKa (Strongest Basic)
-0.29
PSA
106.86 Å2
Refractivity
122.08 m3·mol-1
Polarizability
52.08 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02123
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=12544
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506300
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C05466
ChemSpider
http://www.chemspider.com/Chemical-Structure.25982.html
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