Tìm theo
Berberine
Thuốc đường tiêu hóa
Thuốc Gốc
Small Molecule
CAS: 2086-83-1
CTHH: C20H18NO4
PTK: 336.3612
An alkaloid from Hydrastis canadensis L., Berberidaceae. It is also found in many other plants. It is relatively toxic parenterally, but has been used orally for various parasitic and fungal infections and as antidiarrheal. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H18NO4
Phân tử khối
336.3612
Monoisotopic mass
336.123583069
InChI
InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
InChI Key
InChIKey=YBHILYKTIRIUTE-UHFFFAOYSA-N
IUPAC Name
16,17-dimethoxy-5,7-dioxa-13$l^{5}-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-13-ylium
Traditional IUPAC Name
berberine
SMILES
COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC
Độ tan chảy
145 °C
Độ hòa tan
3.54e-04 g/l
logP
-1.3
logS
-6
pKa (Strongest Basic)
-4.4
PSA
40.8 Å2
Refractivity
93.52 m3·mol-1
Polarizability
36.92 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
4
H Bond Donor Count
0
Physiological Charge
1
Number of Rings
5
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB04115
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=2353
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46506051
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C00757
KEGG Drug
http://www.genome.jp/dbget-bin/www_bget?drug:D00092
PharmGKB
http://www.pharmgkb.org/drug/PA165860812
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