Showing NP-Card for Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside (NP0336339)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 05:47:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 05:47:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0336339 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0336339 (Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside)
Mrv2104 05262308192D
78 85 0 0 0 0 999 V2000
5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
8 2 2 0 0 0 0
9 3 2 0 0 0 0
17 2 1 0 0 0 0
17 3 1 0 0 0 0
17 10 2 0 0 0 0
18 4 2 0 0 0 0
18 5 1 0 0 0 0
19 6 2 0 0 0 0
19 7 1 0 0 0 0
20 11 2 0 0 0 0
20 12 1 0 0 0 0
21 8 1 0 0 0 0
22 11 1 0 0 0 0
23 10 1 0 0 0 0
23 21 2 0 0 0 0
24 12 2 0 0 0 0
25 13 1 0 0 0 0
26 14 1 0 0 0 0
27 15 1 0 0 0 0
28 16 1 0 0 0 0
29 9 1 0 0 0 0
30 22 2 0 0 0 0
30 24 1 0 0 0 0
31 25 1 0 0 0 0
32 26 1 0 0 0 0
33 27 1 0 0 0 0
34 30 1 0 0 0 0
35 31 1 0 0 0 0
36 32 1 0 0 0 0
37 33 1 0 0 0 0
39 35 1 0 0 0 0
40 38 1 0 0 0 0
41 18 1 0 0 0 0
42 28 1 0 0 0 0
42 38 1 0 0 0 0
43 34 1 0 0 0 0
43 41 2 0 0 0 0
44 36 1 0 0 0 0
45 37 1 0 0 0 0
46 40 1 0 0 0 0
47 39 1 0 0 0 0
48 44 1 0 0 0 0
49 45 1 0 0 0 0
50 13 1 0 0 0 0
51 14 1 0 0 0 0
52 15 1 0 0 0 0
53 16 1 0 0 0 0
54 19 1 0 0 0 0
55 21 1 0 0 0 0
56 22 1 0 0 0 0
57 29 2 0 0 0 0
58 31 1 0 0 0 0
59 32 1 0 0 0 0
60 33 1 0 0 0 0
61 34 2 0 0 0 0
62 35 1 0 0 0 0
63 36 1 0 0 0 0
64 37 1 0 0 0 0
65 38 1 0 0 0 0
66 39 1 0 0 0 0
67 40 1 0 0 0 0
68 1 1 0 0 0 0
68 23 1 0 0 0 0
69 20 1 0 0 0 0
69 46 1 0 0 0 0
70 24 1 0 0 0 0
70 41 1 0 0 0 0
71 25 1 0 0 0 0
71 47 1 0 0 0 0
72 26 1 0 0 0 0
72 48 1 0 0 0 0
73 27 1 0 0 0 0
73 49 1 0 0 0 0
74 28 1 0 0 0 0
74 46 1 0 0 0 0
75 29 1 0 0 0 0
75 44 1 0 0 0 0
76 42 1 0 0 0 0
76 47 1 0 0 0 0
77 43 1 0 0 0 0
77 49 1 0 0 0 0
78 45 1 0 0 0 0
78 48 1 0 0 0 0
M END
3D SDF for NP0336339 (Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside)
Mrv2104 05262308192D
78 85 0 0 0 0 999 V2000
5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
8 2 2 0 0 0 0
9 3 2 0 0 0 0
17 2 1 0 0 0 0
17 3 1 0 0 0 0
17 10 2 0 0 0 0
18 4 2 0 0 0 0
18 5 1 0 0 0 0
19 6 2 0 0 0 0
19 7 1 0 0 0 0
20 11 2 0 0 0 0
20 12 1 0 0 0 0
21 8 1 0 0 0 0
22 11 1 0 0 0 0
23 10 1 0 0 0 0
23 21 2 0 0 0 0
24 12 2 0 0 0 0
25 13 1 0 0 0 0
26 14 1 0 0 0 0
27 15 1 0 0 0 0
28 16 1 0 0 0 0
29 9 1 0 0 0 0
30 22 2 0 0 0 0
30 24 1 0 0 0 0
31 25 1 0 0 0 0
32 26 1 0 0 0 0
33 27 1 0 0 0 0
34 30 1 0 0 0 0
35 31 1 0 0 0 0
36 32 1 0 0 0 0
37 33 1 0 0 0 0
39 35 1 0 0 0 0
40 38 1 0 0 0 0
41 18 1 0 0 0 0
42 28 1 0 0 0 0
42 38 1 0 0 0 0
43 34 1 0 0 0 0
43 41 2 0 0 0 0
44 36 1 0 0 0 0
45 37 1 0 0 0 0
46 40 1 0 0 0 0
47 39 1 0 0 0 0
48 44 1 0 0 0 0
49 45 1 0 0 0 0
50 13 1 0 0 0 0
51 14 1 0 0 0 0
52 15 1 0 0 0 0
53 16 1 0 0 0 0
54 19 1 0 0 0 0
55 21 1 0 0 0 0
56 22 1 0 0 0 0
57 29 2 0 0 0 0
58 31 1 0 0 0 0
59 32 1 0 0 0 0
60 33 1 0 0 0 0
61 34 2 0 0 0 0
62 35 1 0 0 0 0
63 36 1 0 0 0 0
64 37 1 0 0 0 0
65 38 1 0 0 0 0
66 39 1 0 0 0 0
67 40 1 0 0 0 0
68 1 1 0 0 0 0
68 23 1 0 0 0 0
69 20 1 0 0 0 0
69 46 1 0 0 0 0
70 24 1 0 0 0 0
70 41 1 0 0 0 0
71 25 1 0 0 0 0
71 47 1 0 0 0 0
72 26 1 0 0 0 0
72 48 1 0 0 0 0
73 27 1 0 0 0 0
73 49 1 0 0 0 0
74 28 1 0 0 0 0
74 46 1 0 0 0 0
75 29 1 0 0 0 0
75 44 1 0 0 0 0
76 42 1 0 0 0 0
76 47 1 0 0 0 0
77 43 1 0 0 0 0
77 49 1 0 0 0 0
78 45 1 0 0 0 0
78 48 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336339
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1
> <INCHI_IDENTIFIER>
InChI=1/C49H58O29/c1-68-23-10-17(2-8-21(23)55)3-9-29(57)75-44-36(63)32(59)26(14-51)72-48(44)78-45-37(64)33(60)27(15-52)73-49(45)77-43-34(61)30-22(56)11-20(12-24(30)70-41(43)18-4-6-19(54)7-5-18)69-46-40(67)38(65)42(28(16-53)74-46)76-47-39(66)35(62)31(58)25(13-50)71-47/h2-12,25-28,31-33,35-40,42,44-56,58-60,62-67H,13-16H2,1H3/b9-3+
> <INCHI_KEY>
KFEVJAZSURUKLX-YCRREMRBNA-N
> <FORMULA>
C49H58O29
> <MOLECULAR_WEIGHT>
1110.974
> <EXACT_MASS>
1110.306375848
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
106.26643916451822
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
> <JCHEM_LOGP>
-3.0783552283333315
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.536773341908473
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.082633150280226
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858127002218333
> <JCHEM_POLAR_SURFACE_AREA>
459.35000000000025
> <JCHEM_REFRACTIVITY>
252.2774000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0336339 (Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 10.669 6.160 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 14.671 2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.337 0.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 8.002 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 14.671 3.850 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 12.003 2.310 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.002 6.160 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.669 -9.240 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.000 4.620 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 13.337 1.540 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.002 1.540 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 13.337 4.620 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 12.003 3.850 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.668 6.930 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 10.669 -7.700 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.334 3.850 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.668 8.470 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 12.003 -6.930 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.335 9.240 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 12.003 -5.390 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.001 3.850 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.001 8.470 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.001 2.310 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.667 4.620 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.001 6.930 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -9.336 6.930 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 9.336 -10.010 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 9.336 2.310 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 13.337 6.160 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 13.337 -3.080 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -8.002 9.240 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 13.337 -7.700 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -5.335 10.780 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 13.337 -4.620 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -5.335 4.620 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -2.667 9.240 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -5.335 1.540 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 10.669 4.620 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 2.667 0.000 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -5.335 6.160 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -1.334 2.310 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -2.667 6.160 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 5.335 -3.080 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 CONECT 1 68 CONECT 2 8 17 CONECT 3 9 17 CONECT 4 6 18 CONECT 5 7 18 CONECT 6 4 19 CONECT 7 5 19 CONECT 8 2 21 CONECT 9 3 29 CONECT 10 17 23 CONECT 11 20 22 CONECT 12 20 24 CONECT 13 25 50 CONECT 14 26 51 CONECT 15 27 52 CONECT 16 28 53 CONECT 17 2 3 10 CONECT 18 4 5 41 CONECT 19 6 7 54 CONECT 20 11 12 69 CONECT 21 8 23 55 CONECT 22 11 30 56 CONECT 23 10 21 68 CONECT 24 12 30 70 CONECT 25 13 31 71 CONECT 26 14 32 72 CONECT 27 15 33 73 CONECT 28 16 42 74 CONECT 29 9 57 75 CONECT 30 22 24 34 CONECT 31 25 35 58 CONECT 32 26 36 59 CONECT 33 27 37 60 CONECT 34 30 43 61 CONECT 35 31 39 62 CONECT 36 32 44 63 CONECT 37 33 45 64 CONECT 38 40 42 65 CONECT 39 35 47 66 CONECT 40 38 46 67 CONECT 41 18 43 70 CONECT 42 28 38 76 CONECT 43 34 41 77 CONECT 44 36 48 75 CONECT 45 37 49 78 CONECT 46 40 69 74 CONECT 47 39 71 76 CONECT 48 44 72 78 CONECT 49 45 73 77 CONECT 50 13 CONECT 51 14 CONECT 52 15 CONECT 53 16 CONECT 54 19 CONECT 55 21 CONECT 56 22 CONECT 57 29 CONECT 58 31 CONECT 59 32 CONECT 60 33 CONECT 61 34 CONECT 62 35 CONECT 63 36 CONECT 64 37 CONECT 65 38 CONECT 66 39 CONECT 67 40 CONECT 68 1 23 CONECT 69 20 46 CONECT 70 24 41 CONECT 71 25 47 CONECT 72 26 48 CONECT 73 27 49 CONECT 74 28 46 CONECT 75 29 44 CONECT 76 42 47 CONECT 77 43 49 CONECT 78 45 48 MASTER 0 0 0 0 0 0 0 0 78 0 170 0 END SMILES for NP0336339 (Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside)COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1 INCHI for NP0336339 (Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside)InChI=1/C49H58O29/c1-68-23-10-17(2-8-21(23)55)3-9-29(57)75-44-36(63)32(59)26(14-51)72-48(44)78-45-37(64)33(60)27(15-52)73-49(45)77-43-34(61)30-22(56)11-20(12-24(30)70-41(43)18-4-6-19(54)7-5-18)69-46-40(67)38(65)42(28(16-53)74-46)76-47-39(66)35(62)31(58)25(13-50)71-47/h2-12,25-28,31-33,35-40,42,44-56,58-60,62-67H,13-16H2,1H3/b9-3+ 3D Structure for NP0336339 (Kaempferol 3-(2'''-feruloylsophoroside) 7-cellobioside) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H58O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1110.9740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1110.30638 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=C(O)C=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C49H58O29/c1-68-23-10-17(2-8-21(23)55)3-9-29(57)75-44-36(63)32(59)26(14-51)72-48(44)78-45-37(64)33(60)27(15-52)73-49(45)77-43-34(61)30-22(56)11-20(12-24(30)70-41(43)18-4-6-19(54)7-5-18)69-46-40(67)38(65)42(28(16-53)74-46)76-47-39(66)35(62)31(58)25(13-50)71-47/h2-12,25-28,31-33,35-40,42,44-56,58-60,62-67H,13-16H2,1H3/b9-3+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KFEVJAZSURUKLX-YCRREMRBNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
