Tìm theo
Elsamitrucin
Thuốc Gốc
Small Molecule
CAS: 97068-30-9
CTHH: C33H35NO13
PTK: 653.6299
The cytostatic agent Elsamitrucin is a new fermentation product active in a variety of in vivo tumor models of murine and human origin. (PMID: 8150873)
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C33H35NO13
Phân tử khối
653.6299
Monoisotopic mass
653.210840211
InChI
InChI=1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3/t12-,13-,22-,23+,26-,27+,28+,31-,32+,33+/m1/s1
InChI Key
InChIKey=MGQRRMONVLMKJL-KWJIQSIXSA-N
IUPAC Name
3-{[(2S,3R,4S,5S,6R)-3-{[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2,4,6,8,12,14,16(20)-octaene-10,17-dione
Traditional IUPAC Name
3-{[(2S,3R,4S,5S,6R)-3-{[(2R,3R,4R,5S,6R)-3-amino-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1(19),2,4,6,8,12,14,16(20)-octaene-10,17-dione
SMILES
CO[C@@H]1[C@@H](N)[C@@H](O[C@H]2[C@H](OC3=CC=CC4=C3C3=C5C(C(=O)OC6=C5C(=C(C)C=C6)C(=O)O3)=C4O)O[C@H](C)[C@H](O)[C@]2(C)O)O[C@H](C)[C@@H]1O
Độ hòa tan
3.79e-01 g/l
logP
2.35
logS
-3.2
pKa (strongest acidic)
9.1
pKa (Strongest Basic)
7.98
PSA
205.69 Å2
Refractivity
160.65 m3·mol-1
Polarizability
64.68 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
12
H Bond Donor Count
5
Physiological Charge
1
Number of Rings
7
Bioavailability
0
Cơ Chế Tác Dụng : The cytostatic agent Elsamitrucin is a new fermentation product active in a variety of in vivo tumor models of murine and human origin. (PMID: 8150873) Elsamitrucin induces single strand breaks in DNA and inhibits topoisomerase I and II, enzymes that play an important role in DNA replication.
Dược Động Học :

▧ Half Life :
36–60 h
Chỉ Định : Investigated for use/treatment in lymphoma (non-hodgkin's).
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB05129
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5362259
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=12013596
ChemSpider
http://www.chemspider.com/Chemical-Structure.4514988.html
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