Showing NP-Card for Cistocardin (NP0049279)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 21:09:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 21:09:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0049279 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cistocardin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cistocardin belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Cistocardin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, cistocardin has been detected, but not quantified in, onion-family vegetables. Cistocardin is found in Agave utahensis, Allium chinense , Chlorophytum borivilianum and Hosta longipes. This could make cistocardin a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0049279 (Cistocardin)
Mrv0541 02241210292D
75 84 0 0 0 0 999 V2000
2.0589 6.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3133 5.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 4.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3133 4.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 3.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 3.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1308 5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 4.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 4.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 4.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 3.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 2.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 2.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0993 2.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 2.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 2.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 2.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0993 4.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0993 3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 3.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 3.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 4.3913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 5.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0117 6.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 6.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4334 6.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1002 6.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 5.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8517 4.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 1.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9563 0.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9563 0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 0.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6712 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6712 -1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 -1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -0.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 1.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0993 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0993 -2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -2.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 -2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6703 -3.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -3.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 -2.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 -1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 -1.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6702 -4.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6703 -4.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9567 -4.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9567 -5.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6703 -5.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3853 -5.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3853 -4.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 -5.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 -6.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6703 -6.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1002 -5.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1002 -4.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 -3.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7582 -4.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7582 -5.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 -5.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6702 -5.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 -3.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 -4.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 -5.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 -6.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 -5.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 25 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
6 8 1 0 0 0 0
6 12 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
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 31 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
32 37 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 38 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
36 41 1 0 0 0 0
37 42 1 0 0 0 0
38 39 1 0 0 0 0
40 43 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 52 1 0 0 0 0
46 47 1 0 0 0 0
46 51 1 0 0 0 0
47 48 1 0 0 0 0
47 50 1 0 0 0 0
48 49 1 0 0 0 0
49 55 1 0 0 0 0
50 54 1 0 0 0 0
52 53 1 0 0 0 0
54 66 1 0 0 0 0
54 70 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
57 58 1 0 0 0 0
57 61 1 0 0 0 0
58 59 1 0 0 0 0
58 63 1 0 0 0 0
59 60 1 0 0 0 0
59 64 1 0 0 0 0
60 65 1 0 0 0 0
61 62 1 0 0 0 0
66 67 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 73 1 0 0 0 0
69 70 1 0 0 0 0
69 74 1 0 0 0 0
70 75 1 0 0 0 0
71 72 1 0 0 0 0
M END
3D SDF for NP0049279 (Cistocardin)
Mrv0541 02241210292D
75 84 0 0 0 0 999 V2000
2.0589 6.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3133 5.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 4.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3133 4.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 3.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 3.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1308 5.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0442 4.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 4.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 4.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 3.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 2.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 2.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0993 2.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 2.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 2.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 2.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0993 4.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0993 3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 3.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 3.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 4.3913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 5.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0117 6.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6799 6.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4334 6.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1002 6.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5200 5.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8517 4.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 1.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9563 0.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9563 0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 0.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6712 -0.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6712 -1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2427 -1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -0.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 1.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -1.2264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0993 -1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0993 -2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -2.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 -2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6703 -3.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -3.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 -2.8763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3843 -1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 -1.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6702 -4.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6703 -4.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9567 -4.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9567 -5.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6703 -5.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3853 -5.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3853 -4.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 -5.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2417 -6.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6703 -6.6710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1002 -5.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1002 -4.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 -3.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7582 -4.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7582 -5.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 -5.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6702 -5.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 -3.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 -4.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4732 -5.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 -6.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 -5.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 25 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
6 8 1 0 0 0 0
6 12 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
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 31 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
32 37 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 38 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
36 41 1 0 0 0 0
37 42 1 0 0 0 0
38 39 1 0 0 0 0
40 43 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 52 1 0 0 0 0
46 47 1 0 0 0 0
46 51 1 0 0 0 0
47 48 1 0 0 0 0
47 50 1 0 0 0 0
48 49 1 0 0 0 0
49 55 1 0 0 0 0
50 54 1 0 0 0 0
52 53 1 0 0 0 0
54 66 1 0 0 0 0
54 70 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
57 58 1 0 0 0 0
57 61 1 0 0 0 0
58 59 1 0 0 0 0
58 63 1 0 0 0 0
59 60 1 0 0 0 0
59 64 1 0 0 0 0
60 65 1 0 0 0 0
61 62 1 0 0 0 0
66 67 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 73 1 0 0 0 0
69 70 1 0 0 0 0
69 74 1 0 0 0 0
70 75 1 0 0 0 0
71 72 1 0 0 0 0
M END
> <DATABASE_ID>
NP0049279
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C51H84O24/c1-19-7-10-51(66-18-19)20(2)32-27(75-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3
> <INCHI_KEY>
OJXYLGQQFXELNY-UHFFFAOYSA-N
> <FORMULA>
C51H84O24
> <MOLECULAR_WEIGHT>
1081.1983
> <EXACT_MASS>
1080.535253616
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
114.03416911218683
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.81
> <JCHEM_LOGP>
-2.825361254333334
> <ALOGPS_LOGS>
-2.54
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.192816389485113
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754279528124592
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760352
> <JCHEM_POLAR_SURFACE_AREA>
375.52000000000004
> <JCHEM_REFRACTIVITY>
250.43060000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.10e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0049279 (Cistocardin)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 3.843 11.677 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.318 10.212 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.415 8.967 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.318 7.720 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.415 6.475 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.949 6.950 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.111 10.022 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.949 8.490 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.615 9.260 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.717 8.490 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.717 6.950 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.615 6.180 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.615 4.640 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.717 3.870 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.052 4.640 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.384 3.870 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.718 4.640 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -6.053 3.870 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.052 7.720 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.052 6.180 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.384 6.950 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.718 6.180 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.053 6.950 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 5.784 8.197 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 5.784 9.737 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.622 11.267 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.869 12.173 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 8.276 11.546 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.520 12.453 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 8.437 10.014 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 7.190 9.108 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -6.053 2.330 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.385 1.560 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.385 0.021 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.053 -0.749 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.718 0.021 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.718 1.560 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -8.720 -0.749 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -8.720 -2.289 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -6.053 -2.289 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -3.384 -0.749 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -3.384 2.330 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.718 -3.059 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -3.384 -2.289 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.052 -3.059 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -2.052 -4.599 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.384 -5.369 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.718 -4.599 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.851 -5.831 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -3.384 -6.909 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -0.717 -5.369 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.717 -2.289 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 0.615 -3.059 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -1.251 -8.141 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.851 -7.833 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -5.519 -8.603 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.519 -10.143 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.851 -10.913 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -8.186 -10.143 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.186 -8.603 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.185 -10.913 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -4.185 -12.453 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -6.851 -12.453 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -9.520 -10.913 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -9.520 -7.833 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 0.083 -7.371 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 1.415 -8.141 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 1.415 -9.681 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 0.083 -10.451 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -1.251 -9.681 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 2.750 -7.371 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 4.082 -8.141 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 2.750 -10.451 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 0.083 -11.991 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -2.586 -10.451 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 25 CONECT 3 2 4 8 CONECT 4 3 5 24 CONECT 5 4 6 CONECT 6 5 8 12 CONECT 7 8 CONECT 8 3 6 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 20 CONECT 12 6 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 32 CONECT 19 20 CONECT 20 11 15 19 21 CONECT 21 20 22 CONECT 22 17 21 23 CONECT 23 22 CONECT 24 4 25 CONECT 25 2 24 26 31 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 25 30 CONECT 32 18 33 37 CONECT 33 32 34 CONECT 34 33 35 38 CONECT 35 34 36 40 CONECT 36 35 37 41 CONECT 37 32 36 42 CONECT 38 34 39 CONECT 39 38 CONECT 40 35 43 CONECT 41 36 CONECT 42 37 CONECT 43 40 44 48 CONECT 44 43 45 CONECT 45 44 46 52 CONECT 46 45 47 51 CONECT 47 46 48 50 CONECT 48 43 47 49 CONECT 49 48 55 CONECT 50 47 54 CONECT 51 46 CONECT 52 45 53 CONECT 53 52 CONECT 54 50 66 70 CONECT 55 49 56 60 CONECT 56 55 57 CONECT 57 56 58 61 CONECT 58 57 59 63 CONECT 59 58 60 64 CONECT 60 55 59 65 CONECT 61 57 62 CONECT 62 61 CONECT 63 58 CONECT 64 59 CONECT 65 60 CONECT 66 54 67 CONECT 67 66 68 71 CONECT 68 67 69 73 CONECT 69 68 70 74 CONECT 70 54 69 75 CONECT 71 67 72 CONECT 72 71 CONECT 73 68 CONECT 74 69 CONECT 75 70 MASTER 0 0 0 0 0 0 0 0 75 0 168 0 END SMILES for NP0049279 (Cistocardin)CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 INCHI for NP0049279 (Cistocardin)InChI=1S/C51H84O24/c1-19-7-10-51(66-18-19)20(2)32-27(75-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3 3D Structure for NP0049279 (Cistocardin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H84O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1081.1983 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1080.53525 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 155545-00-9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H84O24/c1-19-7-10-51(66-18-19)20(2)32-27(75-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OJXYLGQQFXELNY-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | HMDB0038992 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB018480 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 73157303 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
