Showing NP-Card for Theasaponin B1 (NP0335349)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 01:11:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 01:11:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335349 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Theasaponin B1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335349 (Theasaponin B1)
Mrv2104 05262303432D
92101 0 0 0 0 999 V2000
4.2867 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9312 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1168 -0.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5325 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4709 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 -4.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1440 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1440 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -4.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8590 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8590 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 4.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2705 -1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 12 1 0 0 0 0
3 4 2 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 92 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
18 19 1 0 0 0 0
18 83 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
21 79 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 76 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 76 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 38 1 0 0 0 0
36 37 1 0 0 0 0
36 44 1 0 0 0 0
37 62 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 43 1 0 0 0 0
40 41 2 0 0 0 0
40 50 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 71 1 0 0 0 0
47 48 1 0 0 0 0
47 59 1 0 0 0 0
48 49 1 0 0 0 0
48 73 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 57 1 0 0 0 0
53 54 1 0 0 0 0
53 81 1 0 0 0 0
54 55 1 0 0 0 0
55 58 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 69 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 68 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 91 2 0 0 0 0
87 88 2 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
90 91 1 0 0 0 0
M END
3D SDF for NP0335349 (Theasaponin B1)
Mrv2104 05262303432D
92101 0 0 0 0 999 V2000
4.2867 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9312 0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1168 -0.7672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5325 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4709 3.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 -4.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1440 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1440 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -4.9501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4304 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1849 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 -2.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8590 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8590 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1454 3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 4.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2705 -1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 12 1 0 0 0 0
3 4 2 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 92 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
18 19 1 0 0 0 0
18 83 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
21 79 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 76 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 76 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 38 1 0 0 0 0
36 37 1 0 0 0 0
36 44 1 0 0 0 0
37 62 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 43 1 0 0 0 0
40 41 2 0 0 0 0
40 50 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 71 1 0 0 0 0
47 48 1 0 0 0 0
47 59 1 0 0 0 0
48 49 1 0 0 0 0
48 73 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 57 1 0 0 0 0
53 54 1 0 0 0 0
53 81 1 0 0 0 0
54 55 1 0 0 0 0
55 58 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 69 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 68 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 91 2 0 0 0 0
87 88 2 0 0 0 0
88 89 1 0 0 0 0
89 90 2 0 0 0 0
90 91 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335349
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC23C)C2CC(C)(C)C(OC(=O)\C=C\C3=CC=CC=C3)C(OC(C)=O)C12CO
> <INCHI_IDENTIFIER>
InChI=1/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15+
> <INCHI_KEY>
DTIRRQKBWVMPSW-OBGWFSINNA-N
> <FORMULA>
C65H94O27
> <MOLECULAR_WEIGHT>
1307.44
> <EXACT_MASS>
1306.598247767
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
186
> <JCHEM_AVERAGE_POLARIZABILITY>
137.29769567456563
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_LOGP>
1.1554947746666682
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.911942612677102
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302064331221935
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726879792787916
> <JCHEM_POLAR_SURFACE_AREA>
412.57000000000005
> <JCHEM_REFRACTIVITY>
313.3868000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
6-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0335349 (Theasaponin B1)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 8.002 3.850 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.002 2.310 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.670 1.540 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.335 2.310 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.003 1.540 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.003 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.335 -0.770 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.670 -1.540 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.670 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.002 -0.770 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 9.337 0.000 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.337 1.540 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.072 0.539 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 11.418 -1.432 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 10.671 -0.770 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 10.671 -2.310 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 12.003 -3.080 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 12.003 4.620 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 10.671 3.850 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.671 2.310 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 12.003 1.540 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 9.337 -3.080 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 5.335 -2.310 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.003 -3.080 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.668 -2.310 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.668 -0.770 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.668 0.770 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.327 5.801 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.337 4.620 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 8.346 5.801 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.333 0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.001 -0.770 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.001 -2.310 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.334 -3.080 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.668 -2.310 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.000 -3.080 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -4.000 -4.620 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -2.668 -0.770 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.000 0.000 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.000 1.540 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.668 2.310 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -6.667 0.000 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.335 -0.770 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.335 -2.310 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.667 -3.080 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -8.002 -2.310 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -9.337 -3.080 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -10.669 -2.310 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -12.003 -3.080 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -5.335 2.310 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -12.003 -9.240 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -12.003 -7.700 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -13.335 -6.930 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -13.335 -5.390 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -12.003 -4.620 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -9.337 -7.700 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -10.669 -6.930 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -10.669 -5.390 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -9.337 -4.620 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -4.000 -7.700 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -2.668 -6.930 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.668 -5.390 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -1.334 -4.620 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 0.001 -5.390 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 1.333 -4.620 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 2.668 -5.390 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 1.333 -7.700 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 0.001 -6.930 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.334 -7.700 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -1.334 -9.240 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -8.002 -0.770 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -9.337 0.000 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -10.669 -0.770 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -12.003 0.000 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 0.345 -4.261 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 1.333 -3.080 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 2.324 -4.261 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 13.338 3.850 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 13.338 2.310 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 14.670 1.540 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -14.670 -7.700 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 13.338 6.930 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 12.003 6.160 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 10.671 6.930 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 9.337 6.160 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 8.002 6.930 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 6.670 6.160 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 5.335 6.930 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 5.335 8.470 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 6.670 9.240 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 8.002 8.470 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 6.105 -2.105 0.000 0.00 0.00 C+0 CONECT 1 2 29 CONECT 2 1 3 12 CONECT 3 2 4 9 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 26 CONECT 7 6 9 23 92 CONECT 8 9 CONECT 9 3 7 8 10 CONECT 10 9 11 CONECT 11 10 12 15 CONECT 12 2 11 13 20 CONECT 13 12 14 CONECT 14 13 CONECT 15 11 16 CONECT 16 15 17 22 CONECT 17 16 CONECT 18 19 83 CONECT 19 18 20 29 CONECT 20 12 19 21 CONECT 21 20 79 CONECT 22 16 CONECT 23 7 24 CONECT 24 23 25 CONECT 25 24 26 76 CONECT 26 6 25 27 31 CONECT 27 26 CONECT 28 29 CONECT 29 1 19 28 30 CONECT 30 29 CONECT 31 26 32 CONECT 32 31 33 CONECT 33 32 34 76 CONECT 34 33 35 CONECT 35 34 36 38 CONECT 36 35 37 44 CONECT 37 36 62 CONECT 38 35 39 CONECT 39 38 40 43 CONECT 40 39 41 50 CONECT 41 40 CONECT 42 43 CONECT 43 39 42 44 CONECT 44 36 43 45 CONECT 45 44 46 CONECT 46 45 47 71 CONECT 47 46 48 59 CONECT 48 47 49 73 CONECT 49 48 CONECT 50 40 CONECT 51 52 CONECT 52 51 53 57 CONECT 53 52 54 81 CONECT 54 53 55 CONECT 55 54 58 CONECT 56 57 CONECT 57 52 56 58 CONECT 58 55 57 59 CONECT 59 47 58 CONECT 60 61 CONECT 61 60 62 69 CONECT 62 37 61 63 CONECT 63 62 64 CONECT 64 63 65 68 CONECT 65 64 66 CONECT 66 65 CONECT 67 68 CONECT 68 64 67 69 CONECT 69 61 68 70 CONECT 70 69 CONECT 71 46 72 CONECT 72 71 73 CONECT 73 48 72 74 CONECT 74 73 CONECT 75 76 CONECT 76 25 33 75 77 CONECT 77 76 CONECT 78 79 CONECT 79 21 78 80 CONECT 80 79 CONECT 81 53 CONECT 82 83 CONECT 83 18 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 91 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 86 90 CONECT 92 7 MASTER 0 0 0 0 0 0 0 0 92 0 202 0 END SMILES for NP0335349 (Theasaponin B1)CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC23C)C2CC(C)(C)C(OC(=O)\C=C\C3=CC=CC=C3)C(OC(C)=O)C12CO INCHI for NP0335349 (Theasaponin B1)InChI=1/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15+ 3D Structure for NP0335349 (Theasaponin B1) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H94O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1307.4400 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1306.59825 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-{[8,9-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)OC1CC2(C)C(=CCC3C4(C)CCC(OC5OC(C(O)C(OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(C)C4CCC23C)C2CC(C)(C)C(OC(=O)\C=C\C3=CC=CC=C3)C(OC(C)=O)C12CO | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C65H94O27/c1-29(68)84-40-24-64(9)32(33-23-60(3,4)53(54(85-30(2)69)65(33,40)28-67)88-41(72)18-15-31-13-11-10-12-14-31)16-17-38-62(7)21-20-39(61(5,6)37(62)19-22-63(38,64)8)87-59-52(92-57-47(78)45(76)44(75)36(25-66)86-57)49(48(79)50(90-59)55(80)81)89-58-51(43(74)35(71)27-83-58)91-56-46(77)42(73)34(70)26-82-56/h10-16,18,33-40,42-54,56-59,66-67,70-71,73-79H,17,19-28H2,1-9H3,(H,80,81)/b18-15+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DTIRRQKBWVMPSW-OBGWFSINNA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
