Showing NP-Card for Jujuboside C (NP0335425)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 01:33:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 01:33:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335425 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Jujuboside C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Jujuboside C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Jujuboside C. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335425 (Jujuboside C)
Mrv2104 05262304052D
86 96 0 0 0 0 999 V2000
-0.8288 3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8288 2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1148 1.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1148 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3103 1.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3103 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 4.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3103 4.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5129 3.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9876 3.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5129 4.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 4.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1239 4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6479 5.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8431 5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5442 1.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5276 1.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 1.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 3.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 3.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8431 6.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0466 5.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8393 5.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5561 4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2728 5.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5561 3.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1455 2.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2022 3.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2610 1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 1.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2610 0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5442 0.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 -0.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 0.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 -1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 -2.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 -3.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2610 -2.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2610 -1.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5442 -3.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8288 -2.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 -3.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 -3.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 -1.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1197 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8337 -1.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5560 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5560 -2.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8337 -3.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1197 -2.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2728 -3.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8337 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2728 -1.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8288 -0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8028 -0.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 -1.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 -0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 -0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 0.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 -2.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 -1.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 0.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0625 1.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6156 -3.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 -4.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9788 -4.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 -5.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3997 -4.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 -3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 -3.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1976 -4.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0364 -5.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5594 -5.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3419 -6.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 -3.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5450 -4.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 17 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 18 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
18 19 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 27 1 0 0 0 0
21 28 1 0 0 0 0
22 35 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
33 34 1 0 0 0 0
35 36 1 0 0 0 0
35 40 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 43 1 0 0 0 0
39 40 1 0 0 0 0
39 42 1 0 0 0 0
40 41 1 0 0 0 0
41 64 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 49 1 0 0 0 0
45 46 1 0 0 0 0
45 54 1 0 0 0 0
46 47 1 0 0 0 0
46 53 1 0 0 0 0
47 48 1 0 0 0 0
47 52 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 74 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 60 1 0 0 0 0
56 57 1 0 0 0 0
56 62 1 0 0 0 0
57 58 1 0 0 0 0
57 63 1 0 0 0 0
58 59 1 0 0 0 0
58 61 1 0 0 0 0
59 60 1 0 0 0 0
59 85 1 0 0 0 0
64 65 1 0 0 0 0
64 69 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 70 1 0 0 0 0
67 68 1 0 0 0 0
67 71 1 0 0 0 0
68 69 1 0 0 0 0
68 72 1 0 0 0 0
69 73 1 0 0 0 0
74 75 1 0 0 0 0
74 79 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 83 1 0 0 0 0
77 78 1 0 0 0 0
77 82 1 0 0 0 0
78 79 1 0 0 0 0
78 81 1 0 0 0 0
79 80 1 0 0 0 0
83 84 1 0 0 0 0
85 86 1 0 0 0 0
M END
3D SDF for NP0335425 (Jujuboside C)
Mrv2104 05262304052D
86 96 0 0 0 0 999 V2000
-0.8288 3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8288 2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1148 1.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1148 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3103 1.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 2.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3103 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 3.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 4.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3103 4.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5129 3.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9876 3.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5129 4.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 4.0624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1239 4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6479 5.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8431 5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5442 1.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5276 1.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2965 1.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5978 3.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0243 3.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8431 6.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0466 5.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8393 5.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5561 4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2728 5.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5561 3.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1455 2.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2022 3.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2610 1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 1.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 1.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2610 0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5442 0.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 -0.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 0.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 -1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 -2.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 -3.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2610 -2.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2610 -1.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5442 -3.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8288 -2.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9736 -3.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 -3.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4098 -1.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1197 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8337 -1.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5560 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5560 -2.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8337 -3.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1197 -2.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2728 -3.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8337 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2728 -1.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8288 -0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8028 -0.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 -1.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 -0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 -0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 0.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0748 -2.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 -1.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 0.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0625 1.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6156 -3.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 -4.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9788 -4.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 -5.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3997 -4.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 -3.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7642 -3.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1976 -4.6472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0364 -5.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5594 -5.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3419 -6.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8310 -3.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5450 -4.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 17 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 18 1 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
18 19 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 27 1 0 0 0 0
21 28 1 0 0 0 0
22 35 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
33 34 1 0 0 0 0
35 36 1 0 0 0 0
35 40 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 43 1 0 0 0 0
39 40 1 0 0 0 0
39 42 1 0 0 0 0
40 41 1 0 0 0 0
41 64 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 49 1 0 0 0 0
45 46 1 0 0 0 0
45 54 1 0 0 0 0
46 47 1 0 0 0 0
46 53 1 0 0 0 0
47 48 1 0 0 0 0
47 52 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 74 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 60 1 0 0 0 0
56 57 1 0 0 0 0
56 62 1 0 0 0 0
57 58 1 0 0 0 0
57 63 1 0 0 0 0
58 59 1 0 0 0 0
58 61 1 0 0 0 0
59 60 1 0 0 0 0
59 85 1 0 0 0 0
64 65 1 0 0 0 0
64 69 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
66 70 1 0 0 0 0
67 68 1 0 0 0 0
67 71 1 0 0 0 0
68 69 1 0 0 0 0
68 72 1 0 0 0 0
69 73 1 0 0 0 0
74 75 1 0 0 0 0
74 79 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 83 1 0 0 0 0
77 78 1 0 0 0 0
77 82 1 0 0 0 0
78 79 1 0 0 0 0
78 81 1 0 0 0 0
79 80 1 0 0 0 0
83 84 1 0 0 0 0
85 86 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335425
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C59H96O27/c1-23(2)15-25-16-57(8,74)48-26-9-10-32-55(6)13-12-33(54(4,5)31(55)11-14-56(32,7)58(26)21-59(48,86-25)77-22-58)82-52-47(85-50-43(72)38(67)34(63)24(3)78-50)45(27(62)19-75-52)83-53-46(84-51-44(73)40(69)36(65)29(18-61)80-51)41(70)37(66)30(81-53)20-76-49-42(71)39(68)35(64)28(17-60)79-49/h15,24-53,60-74H,9-14,16-22H2,1-8H3
> <INCHI_KEY>
GZXHBOYNBUVMSN-UHFFFAOYNA-N
> <FORMULA>
C59H96O27
> <MOLECULAR_WEIGHT>
1237.39
> <EXACT_MASS>
1236.613897831
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
130.51979130560397
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({4,5-dihydroxy-2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_LOGP>
-2.2555754193333337
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.185449929070645
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751940816607288
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6489650587785394
> <JCHEM_POLAR_SURFACE_AREA>
414.2100000000001
> <JCHEM_REFRACTIVITY>
289.3717
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-({4,5-dihydroxy-2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0335425 (Jujuboside C)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 -1.547 5.896 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.547 4.355 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.214 3.585 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.116 4.355 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.116 5.896 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.214 6.661 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.446 3.585 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.779 4.355 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.779 5.896 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.446 6.661 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.101 6.661 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.101 8.194 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.779 8.952 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.446 8.194 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.557 6.194 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 7.444 7.432 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.557 8.657 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 8.946 7.583 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 9.565 8.952 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.676 10.185 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.174 10.025 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.883 3.585 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.985 2.250 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.553 2.250 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.116 7.432 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 3.779 7.432 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 7.174 11.566 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 5.687 10.426 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.900 9.735 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 12.238 8.952 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 13.576 9.735 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 12.238 7.432 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.872 5.323 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 7.844 5.945 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.221 2.814 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.551 3.585 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.894 2.814 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.894 1.268 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.551 0.485 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.221 1.268 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.883 0.503 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -5.551 -1.055 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -8.232 0.503 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.551 -2.596 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.894 -3.364 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -6.894 -4.913 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.551 -5.688 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.221 -4.913 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -4.221 -3.364 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.883 -5.688 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.547 -4.913 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -5.551 -7.229 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -8.232 -5.688 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -8.232 -2.596 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -9.557 -3.364 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.890 -2.576 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -12.238 -3.364 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.238 -4.913 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.890 -5.714 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -9.557 -4.913 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -13.576 -5.688 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -10.890 -1.035 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -13.576 -2.596 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -1.547 -0.267 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -1.499 -1.805 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -0.140 -2.540 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 1.170 -1.805 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 1.170 -0.267 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.140 0.460 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.140 -4.081 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 2.503 -2.596 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 2.503 0.503 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -0.117 2.000 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -1.149 -6.402 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -2.233 -7.499 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -1.827 -8.985 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.337 -9.379 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 0.746 -8.284 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 0.340 -6.800 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 1.427 -5.714 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 2.236 -8.675 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 0.068 -10.865 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -2.911 -10.079 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -2.505 -11.566 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -10.885 -7.255 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -12.217 -8.030 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 22 CONECT 3 2 4 23 24 CONECT 4 3 5 7 CONECT 5 4 6 10 25 CONECT 6 1 5 CONECT 7 4 8 CONECT 8 7 9 CONECT 9 8 10 11 26 CONECT 10 5 9 14 CONECT 11 9 12 15 33 CONECT 12 11 13 17 CONECT 13 12 14 CONECT 14 10 13 CONECT 15 11 16 CONECT 16 15 17 18 34 CONECT 17 12 16 21 CONECT 18 16 19 CONECT 19 18 20 29 CONECT 20 19 21 CONECT 21 17 20 27 28 CONECT 22 2 35 CONECT 23 3 CONECT 24 3 CONECT 25 5 CONECT 26 9 CONECT 27 21 CONECT 28 21 CONECT 29 19 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 CONECT 33 11 34 CONECT 34 16 33 CONECT 35 22 36 40 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 43 CONECT 39 38 40 42 CONECT 40 35 39 41 CONECT 41 40 64 CONECT 42 39 44 CONECT 43 38 CONECT 44 42 45 49 CONECT 45 44 46 54 CONECT 46 45 47 53 CONECT 47 46 48 52 CONECT 48 47 49 50 CONECT 49 44 48 CONECT 50 48 51 CONECT 51 50 74 CONECT 52 47 CONECT 53 46 CONECT 54 45 55 CONECT 55 54 56 60 CONECT 56 55 57 62 CONECT 57 56 58 63 CONECT 58 57 59 61 CONECT 59 58 60 85 CONECT 60 55 59 CONECT 61 58 CONECT 62 56 CONECT 63 57 CONECT 64 41 65 69 CONECT 65 64 66 CONECT 66 65 67 70 CONECT 67 66 68 71 CONECT 68 67 69 72 CONECT 69 64 68 73 CONECT 70 66 CONECT 71 67 CONECT 72 68 CONECT 73 69 CONECT 74 51 75 79 CONECT 75 74 76 CONECT 76 75 77 83 CONECT 77 76 78 82 CONECT 78 77 79 81 CONECT 79 74 78 80 CONECT 80 79 CONECT 81 78 CONECT 82 77 CONECT 83 76 84 CONECT 84 83 CONECT 85 59 86 CONECT 86 85 MASTER 0 0 0 0 0 0 0 0 86 0 192 0 END SMILES for NP0335425 (Jujuboside C)CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O INCHI for NP0335425 (Jujuboside C)InChI=1/C59H96O27/c1-23(2)15-25-16-57(8,74)48-26-9-10-32-55(6)13-12-33(54(4,5)31(55)11-14-56(32,7)58(26)21-59(48,86-25)77-22-58)82-52-47(85-50-43(72)38(67)34(63)24(3)78-50)45(27(62)19-75-52)83-53-46(84-51-44(73)40(69)36(65)29(18-61)80-51)41(70)37(66)30(81-53)20-76-49-42(71)39(68)35(64)28(17-60)79-49/h15,24-53,60-74H,9-14,16-22H2,1-8H3 3D Structure for NP0335425 (Jujuboside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H96O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1237.3900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1236.61390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-({4,5-dihydroxy-2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-({4,5-dihydroxy-2-[(5-hydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-4-yl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CCC4C6C7(CC54CO7)OC(CC6(C)O)C=C(C)C)C3(C)C)OCC(O)C2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C59H96O27/c1-23(2)15-25-16-57(8,74)48-26-9-10-32-55(6)13-12-33(54(4,5)31(55)11-14-56(32,7)58(26)21-59(48,86-25)77-22-58)82-52-47(85-50-43(72)38(67)34(63)24(3)78-50)45(27(62)19-75-52)83-53-46(84-51-44(73)40(69)36(65)29(18-61)80-51)41(70)37(66)30(81-53)20-76-49-42(71)39(68)35(64)28(17-60)79-49/h15,24-53,60-74H,9-14,16-22H2,1-8H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GZXHBOYNBUVMSN-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
