Gene Set: D1 - Approved - E R G O T A M I N E D - T A R T R A T E
| Collection |
D1 : Approved |
| Chemical Name |
E R G O T A M I N E D - T A R T R A T E |
| FDA |
NPC |
WHO |
Indian |
Australia |
China |
Traditional
Herbal |
Clinical
Trail |
| Approved | Not | Not | Not | Not | Not | Not | Not |
|
Molecular
Weight |
Hydrogen Bond
Donor Count |
Hydrogen Bond
Acceptor Count |
cLogP |
Lipinski Rule |
| 1313.41 g/mol |
10 |
24 |
2.2682 |
False(1/4) |
|
| Structure |
|
| InChI |
I n C h I = 1 S / 2 C 3 3 H 3 5 N 5 O 5 . C 4 H 6 O 6 / c 2 * 1 - 3 2 ( 3 5 - 2 9 ( 3 9 ) 2 1 - 1 5 - 2 3 - 2 2 - 1 0 - 6 - 1 1 - 2 4 - 2 8 ( 2 2 ) 2 0 ( 1 7 - 3 4 - 2 4 ) 1 6 - 2 5 ( 2 3 ) 3 6 ( 2 ) 1 8 - 2 1 ) 3 1 ( 4 1 ) 3 8 - 2 6 ( 1 4 - 1 9 - 8 - 4 - 3 - 5 - 9 - 1 9 ) 3 0 ( 4 0 ) 3 7 - 1 3 - 7 - 1 2 - 2 7 ( 3 7 ) 3 3 ( 3 8 , 4 2 ) 4 3 - 3 2 ; 5 - 1 ( 3 ( 7 ) 8 ) 2 ( 6 ) 4 ( 9 ) 1 0 / h 2 * 3 - 6 , 8 - 1 1 , 1 5 , 1 7 , 2 1 , 2 5 - 2 7 , 3 4 , 4 2 H , 7 , 1 2 - 1 4 , 1 6 , 1 8 H 2 , 1 - 2 H 3 , ( H , 3 5 , 3 9 ) ; 1 - 2 , 5 - 6 H , ( H , 7 , 8 ) ( H , 9 , 1 0 ) / t 2 * 2 1 - , 2 5 ? , 2 6 + , 2 7 ? , 3 2 - , 3 3 + ; 1 - , 2 - / m 1 1 1 / s 1 |
| InChIKey |
C J M J L D Q K T O J A C I - U R L D B T S J S A - N
|
| Links |
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Gene
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14)
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