Showing NP-Card for 5,6-Dehydrodemissine (NP0047522)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 20:41:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 20:41:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0047522 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 5,6-Dehydrodemissine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Delta5-Demissine, also known as δ5-demissine, 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. Delta5-Demissine is a very strong basic compound (based on its pKa). Outside of the human body, delta5-demissine has been detected, but not quantified in, potato. 5,6-Dehydrodemissine is found in Solanum commersonii . This could make delta5-demissine a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0047522 (5,6-Dehydrodemissine)
Mrv0541 05061306522D
71 80 0 0 0 0 999 V2000
5.7973 2.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0487 2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5607 1.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0426 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5547 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7712 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0549 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3423 0.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0624 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7750 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 1.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4770 -1.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 -0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9059 -1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 -0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 -1.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0512 -0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9699 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2573 0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5410 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8284 0.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8321 1.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5485 2.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2610 1.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 -0.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9134 0.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 -0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6297 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2356 -0.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2319 -0.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9445 0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6608 -0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6645 -0.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9519 -1.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 -2.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 -1.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3734 0.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9408 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 1.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0897 -0.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0935 -0.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8098 -1.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5224 -0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5187 -0.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8023 0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7986 1.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2313 0.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2387 -1.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8135 -2.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5299 -2.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5112 1.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9476 -0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9513 -0.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6677 -1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3803 -0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3765 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6602 0.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6565 1.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0891 0.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0966 -1.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5075 2.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2201 2.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9364 2.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9401 1.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2275 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7155 0.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7602 1.6747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6490 2.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2163 3.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 4.0533 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 23 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 28 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
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 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
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 39 1 0 0 0 0
33 34 1 0 0 0 0
33 38 1 0 0 0 0
34 35 1 0 0 0 0
34 37 1 0 0 0 0
35 36 1 0 0 0 0
38 41 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
41 46 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 50 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 48 1 0 0 0 0
46 47 1 0 0 0 0
47 52 1 0 0 0 0
48 53 1 0 0 0 0
50 51 1 0 0 0 0
52 62 1 0 0 0 0
52 66 1 0 0 0 0
53 54 1 0 0 0 0
53 58 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 61 1 0 0 0 0
57 58 1 0 0 0 0
57 60 1 0 0 0 0
58 59 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 70 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
65 68 1 0 0 0 0
66 67 1 0 0 0 0
70 71 1 0 0 0 0
M END
3D SDF for NP0047522 (5,6-Dehydrodemissine)
Mrv0541 05061306522D
71 80 0 0 0 0 999 V2000
5.7973 2.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0487 2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5607 1.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0426 0.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5547 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7712 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0549 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3423 0.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0624 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7750 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 1.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4770 -1.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1933 -0.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9059 -1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 -0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 -1.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0512 -0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9699 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2573 0.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5410 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8284 0.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8321 1.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5485 2.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2610 1.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 -0.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9134 0.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6260 -0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6297 0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2356 -0.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2319 -0.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9445 0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6608 -0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6645 -0.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9519 -1.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 -2.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 -1.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3734 0.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9408 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 1.5589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0897 -0.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0935 -0.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8098 -1.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5224 -0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5187 -0.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8023 0.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7986 1.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2313 0.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2387 -1.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8135 -2.1374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5299 -2.5466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5112 1.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9476 -0.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9513 -0.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6677 -1.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3803 -0.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3765 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6602 0.3505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6565 1.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0891 0.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0966 -1.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5075 2.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2201 2.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9364 2.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9401 1.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2275 1.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7155 0.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7602 1.6747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6490 2.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2163 3.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5000 4.0533 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 23 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 28 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
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 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
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 39 1 0 0 0 0
33 34 1 0 0 0 0
33 38 1 0 0 0 0
34 35 1 0 0 0 0
34 37 1 0 0 0 0
35 36 1 0 0 0 0
38 41 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
41 46 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 50 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 48 1 0 0 0 0
46 47 1 0 0 0 0
47 52 1 0 0 0 0
48 53 1 0 0 0 0
50 51 1 0 0 0 0
52 62 1 0 0 0 0
52 66 1 0 0 0 0
53 54 1 0 0 0 0
53 58 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 61 1 0 0 0 0
57 58 1 0 0 0 0
57 60 1 0 0 0 0
58 59 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 70 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
65 68 1 0 0 0 0
66 67 1 0 0 0 0
70 71 1 0 0 0 0
M END
> <DATABASE_ID>
NP0047522
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C50H81NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h6,20-21,23-48,52-63H,5,7-19H2,1-4H3
> <INCHI_KEY>
AGGQBLQYYGOWKY-UHFFFAOYSA-N
> <FORMULA>
C50H81NO20
> <MOLECULAR_WEIGHT>
1016.1728
> <EXACT_MASS>
1015.535194037
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
109.87156485610578
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.33
> <JCHEM_LOGP>
-2.745649395676528
> <ALOGPS_LOGS>
-2.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.429136870613156
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.109765573355974
> <JCHEM_PKA_STRONGEST_BASIC>
11.697109790269996
> <JCHEM_POLAR_SURFACE_AREA>
319.84000000000003
> <JCHEM_REFRACTIVITY>
244.54810000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.69e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0047522 (5,6-Dehydrodemissine)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 10.822 5.276 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 11.291 3.809 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 10.380 2.567 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.280 1.317 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 10.369 0.075 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 8.906 0.558 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.569 -0.206 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.239 0.570 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.246 2.110 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.583 2.874 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 8.913 2.098 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.081 3.629 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 0.890 -2.486 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 2.227 -1.722 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.558 -2.498 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.895 -1.734 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.225 -2.510 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 7.562 -1.746 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 16.744 0.998 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 15.414 1.774 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 14.077 1.010 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 12.746 1.786 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 12.753 3.326 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 14.091 4.090 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 15.421 3.314 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.234 -0.182 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.572 0.582 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.902 -0.194 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4.909 1.346 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.440 -1.710 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.433 -0.170 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.763 0.606 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.100 -0.158 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.107 -1.698 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.777 -2.474 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.784 -4.014 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -4.444 -2.462 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -4.430 0.618 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.756 2.146 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.419 2.910 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.767 -0.146 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -5.775 -1.686 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -7.112 -2.450 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.442 -1.674 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.435 -0.134 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.098 0.630 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -7.091 2.170 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -9.765 0.642 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -9.779 -2.438 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -7.119 -3.990 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -8.456 -4.754 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -8.421 2.946 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -11.102 -0.122 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -11.109 -1.662 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -12.446 -2.426 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -13.777 -1.650 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -13.769 -0.110 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.432 0.654 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -12.425 2.194 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -15.100 0.666 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -15.114 -2.414 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -8.414 4.486 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -9.744 5.262 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -11.081 4.498 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -11.088 2.958 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -9.758 2.182 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -10.669 0.940 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -12.619 3.126 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -12.411 5.274 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -9.737 6.802 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -8.400 7.566 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 23 CONECT 3 2 4 11 CONECT 4 3 5 22 CONECT 5 4 6 CONECT 6 5 7 11 CONECT 7 6 8 18 CONECT 8 7 9 28 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 3 6 10 12 CONECT 12 11 CONECT 13 14 30 CONECT 14 13 15 26 CONECT 15 14 16 CONECT 16 15 17 28 CONECT 17 16 18 CONECT 18 7 17 CONECT 19 20 CONECT 20 19 21 25 CONECT 21 20 22 CONECT 22 4 21 23 CONECT 23 2 22 24 CONECT 24 23 25 CONECT 25 20 24 CONECT 26 14 27 CONECT 27 26 28 CONECT 28 8 16 27 29 CONECT 29 28 CONECT 30 13 31 35 CONECT 31 30 32 CONECT 32 31 33 39 CONECT 33 32 34 38 CONECT 34 33 35 37 CONECT 35 30 34 36 CONECT 36 35 CONECT 37 34 CONECT 38 33 41 CONECT 39 32 40 CONECT 40 39 CONECT 41 38 42 46 CONECT 42 41 43 CONECT 43 42 44 50 CONECT 44 43 45 49 CONECT 45 44 46 48 CONECT 46 41 45 47 CONECT 47 46 52 CONECT 48 45 53 CONECT 49 44 CONECT 50 43 51 CONECT 51 50 CONECT 52 47 62 66 CONECT 53 48 54 58 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 61 CONECT 57 56 58 60 CONECT 58 53 57 59 CONECT 59 58 CONECT 60 57 CONECT 61 56 CONECT 62 52 63 CONECT 63 62 64 70 CONECT 64 63 65 69 CONECT 65 64 66 68 CONECT 66 52 65 67 CONECT 67 66 CONECT 68 65 CONECT 69 64 CONECT 70 63 71 CONECT 71 70 MASTER 0 0 0 0 0 0 0 0 71 0 160 0 END SMILES for NP0047522 (5,6-Dehydrodemissine)CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O INCHI for NP0047522 (5,6-Dehydrodemissine)InChI=1S/C50H81NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h6,20-21,23-48,52-63H,5,7-19H2,1-4H3 3D Structure for NP0047522 (5,6-Dehydrodemissine) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H81NO20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1016.1728 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1015.53519 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 195433-57-9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H81NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h6,20-21,23-48,52-63H,5,7-19H2,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AGGQBLQYYGOWKY-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 | HMDB0033029 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB011021 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131751363 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
