Tìm theo
(5e,13e)-9,15-Dihydroxy-11-Oxoprosta-5,13-Dien-1-Oicacid
Thuốc Gốc
Small Molecule
CAS: 41598-07-6
CTHH: C20H32O5
PTK: 352.4651
The principal cyclooxygenase metabolite of arachidonic acid. It is released upon activation of mast cells and is also synthesized by alveolar macrophages. Among its many biological actions, the most important are its bronchoconstrictor, platelet-activating-factor-inhibitory, and cytotoxic effects. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H32O5
Phân tử khối
352.4651
Monoisotopic mass
352.224974134
InChI
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
InChI Key
InChIKey=BHMBVRSPMRCCGG-OUTUXVNYSA-N
IUPAC Name
(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid
Traditional IUPAC Name
prostaglandin D2
SMILES
[H][C@](O)(CCCCC)\C=C\[C@@]1([H])C(=O)C[C@]([H])(O)[C@]1([H])C\C=C/CCCC(O)=O
Độ hòa tan
8.60e-02 g/l
logP
3.23
logS
-3.6
pKa (strongest acidic)
4.4
pKa (Strongest Basic)
-1.6
PSA
94.83 Å2
Refractivity
99.44 m3·mol-1
Polarizability
40.78 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02056
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=448457
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504574
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C00696
ChemSpider
http://www.chemspider.com/Chemical-Structure.395250.html
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