Showing NP-Card for Lyciumin D (NP0049701)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 21:16:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 21:16:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0049701 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lyciumin D | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lyciumin D belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position. Lyciumin D is a moderately acidic compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0049701 (Lyciumin D)
Mrv1652305221920442D
73 78 0 0 1 0 999 V2000
-0.0833 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6025 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4775 2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1001 -2.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7104 -1.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6724 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5566 0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0912 4.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0229 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7913 0.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7831 3.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0972 0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4693 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8383 1.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2103 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4998 4.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2747 5.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9143 4.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6716 0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2217 -1.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3700 0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0211 -0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 -1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4127 1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5298 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8948 1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2576 -0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5296 4.0534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9871 1.3081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3341 -1.9515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2175 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4157 3.4148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7834 4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8787 0.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 2.3425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0959 -1.4529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8205 1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2461 0.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3592 2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4949 1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0393 -2.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1286 1.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8801 3.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7505 -2.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6781 1.4614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3229 3.8269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0437 2.1312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8046 -2.5841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5706 -0.7187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 2.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5615 1.4061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1148 3.8528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3292 0.3940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6359 2.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6079 4.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6955 0.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1895 0.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6181 2.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0036 0.9277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3402 -2.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9454 1.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9959 2.7278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5755 -2.6591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3420 -3.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5084 -1.9029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6880 3.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3026 1.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9177 -1.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6567 3.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1112 3.1078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3770 -0.6773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 0.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
7 6 2 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
14 12 1 0 0 0 0
15 13 2 0 0 0 0
17 16 1 0 0 0 0
18 8 1 0 0 0 0
23 2 1 0 0 0 0
23 3 1 0 0 0 0
24 4 1 0 0 0 0
24 5 1 0 0 0 0
25 12 2 0 0 0 0
25 13 1 0 0 0 0
25 19 1 0 0 0 0
26 20 1 0 0 0 0
26 22 2 0 0 0 0
27 14 2 0 0 0 0
27 15 1 0 0 0 0
28 9 2 0 0 0 0
28 26 1 0 0 0 0
29 16 1 0 0 0 0
30 19 1 0 0 0 0
31 20 1 0 0 0 0
32 10 2 0 0 0 0
32 28 1 0 0 0 0
33 11 1 0 0 0 0
34 17 1 0 0 0 0
35 21 1 0 0 0 0
36 23 1 6 0 0 0
37 24 1 6 0 0 0
39 30 1 0 0 0 0
33 40 1 6 0 0 0
41 36 1 0 0 0 0
42 37 1 0 0 0 0
43 38 1 0 0 0 0
29 44 1 6 0 0 0
31 45 1 1 0 0 0
46 21 1 4 0 0 0
46 41 2 0 0 0 0
47 29 1 0 0 0 0
47 34 2 0 0 0 0
30 48 1 1 0 0 0
48 40 2 0 0 0 0
49 31 1 0 0 0 0
49 42 2 0 0 0 0
50 35 2 0 0 0 0
50 37 1 0 0 0 0
51 36 1 0 0 0 0
51 43 2 0 0 0 0
52 38 1 4 0 0 0
52 39 2 0 0 0 0
53 18 1 0 0 0 0
53 33 1 0 0 0 0
53 44 1 0 0 0 0
54 22 1 0 0 0 0
54 32 1 0 0 0 0
54 38 1 0 0 0 0
55 27 1 0 0 0 0
56 34 1 0 0 0 0
35 57 1 4 0 0 0
58 39 1 0 0 0 0
40 59 1 4 0 0 0
60 41 1 0 0 0 0
42 61 1 4 0 0 0
43 62 1 4 0 0 0
63 44 2 0 0 0 0
64 45 2 0 0 0 0
65 45 1 0 0 0 0
66 24 1 0 0 0 0
29 67 1 1 0 0 0
30 68 1 6 0 0 0
31 69 1 1 0 0 0
33 70 1 1 0 0 0
36 71 1 1 0 0 0
37 72 1 6 0 0 0
73 38 1 0 0 0 0
M END
3D SDF for NP0049701 (Lyciumin D)
Mrv1652305221920442D
73 78 0 0 1 0 999 V2000
-0.0833 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6025 3.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4775 2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1001 -2.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7104 -1.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6724 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5566 0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0912 4.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0229 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7913 0.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7831 3.9443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0972 0.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4693 2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8383 1.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2103 2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4998 4.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2747 5.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9143 4.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6716 0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2217 -1.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3700 0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0211 -0.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 -1.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4127 1.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5298 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8948 1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2576 -0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5296 4.0534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9871 1.3081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3341 -1.9515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2175 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4157 3.4148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7834 4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8787 0.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 2.3425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0959 -1.4529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8205 1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2461 0.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3592 2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4949 1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0393 -2.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1286 1.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8801 3.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7505 -2.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6781 1.4614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3229 3.8269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0437 2.1312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8046 -2.5841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5706 -0.7187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 2.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5615 1.4061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1148 3.8528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3292 0.3940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6359 2.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6079 4.5413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6955 0.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1895 0.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6181 2.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0036 0.9277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3402 -2.7140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9454 1.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9959 2.7278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5755 -2.6591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3420 -3.3804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5084 -1.9029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6880 3.2437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3026 1.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9177 -1.2393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6567 3.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1112 3.1078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3770 -0.6773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 0.2782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
7 6 2 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
14 12 1 0 0 0 0
15 13 2 0 0 0 0
17 16 1 0 0 0 0
18 8 1 0 0 0 0
23 2 1 0 0 0 0
23 3 1 0 0 0 0
24 4 1 0 0 0 0
24 5 1 0 0 0 0
25 12 2 0 0 0 0
25 13 1 0 0 0 0
25 19 1 0 0 0 0
26 20 1 0 0 0 0
26 22 2 0 0 0 0
27 14 2 0 0 0 0
27 15 1 0 0 0 0
28 9 2 0 0 0 0
28 26 1 0 0 0 0
29 16 1 0 0 0 0
30 19 1 0 0 0 0
31 20 1 0 0 0 0
32 10 2 0 0 0 0
32 28 1 0 0 0 0
33 11 1 0 0 0 0
34 17 1 0 0 0 0
35 21 1 0 0 0 0
36 23 1 6 0 0 0
37 24 1 6 0 0 0
39 30 1 0 0 0 0
33 40 1 6 0 0 0
41 36 1 0 0 0 0
42 37 1 0 0 0 0
43 38 1 0 0 0 0
29 44 1 6 0 0 0
31 45 1 1 0 0 0
46 21 1 4 0 0 0
46 41 2 0 0 0 0
47 29 1 0 0 0 0
47 34 2 0 0 0 0
30 48 1 1 0 0 0
48 40 2 0 0 0 0
49 31 1 0 0 0 0
49 42 2 0 0 0 0
50 35 2 0 0 0 0
50 37 1 0 0 0 0
51 36 1 0 0 0 0
51 43 2 0 0 0 0
52 38 1 4 0 0 0
52 39 2 0 0 0 0
53 18 1 0 0 0 0
53 33 1 0 0 0 0
53 44 1 0 0 0 0
54 22 1 0 0 0 0
54 32 1 0 0 0 0
54 38 1 0 0 0 0
55 27 1 0 0 0 0
56 34 1 0 0 0 0
35 57 1 4 0 0 0
58 39 1 0 0 0 0
40 59 1 4 0 0 0
60 41 1 0 0 0 0
42 61 1 4 0 0 0
43 62 1 4 0 0 0
63 44 2 0 0 0 0
64 45 2 0 0 0 0
65 45 1 0 0 0 0
66 24 1 0 0 0 0
29 67 1 1 0 0 0
30 68 1 6 0 0 0
31 69 1 1 0 0 0
33 70 1 1 0 0 0
36 71 1 1 0 0 0
37 72 1 6 0 0 0
73 38 1 0 0 0 0
M END
> <DATABASE_ID>
NP0049701
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C(C)(CC)[C@@]1([H])N=C(O)CN=C(O)[C@@]([H])(N=C(O)C([H])(N=C(O)[C@]([H])(CC2=CC=C(O)C=C2)N=C(O)[C@]2([H])CCCN2C(=O)[C@]2([H])CCC(O)=N2)N2C=C(C[C@@]([H])(N=C1O)C(O)=O)C1=CC=CC=C21)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C45H57N9O11/c1-5-24(4)37-42(61)49-31(45(64)65)20-26-22-54(32-10-7-6-9-28(26)32)38(43(62)51-36(23(2)3)41(60)46-21-35(57)50-37)52-39(58)30(19-25-12-14-27(55)15-13-25)48-40(59)33-11-8-18-53(33)44(63)29-16-17-34(56)47-29/h6-7,9-10,12-15,22-24,29-31,33,36-38,55H,5,8,11,16-21H2,1-4H3,(H,46,60)(H,47,56)(H,48,59)(H,49,61)(H,50,57)(H,51,62)(H,52,58)(H,64,65)/t24?,29-,30-,31+,33-,36-,37+,38?/m0/s1
> <INCHI_KEY>
HAUPTKIUBJOOOL-SNDWKQQDSA-N
> <FORMULA>
C45H57N9O11
> <MOLECULAR_WEIGHT>
899.9878
> <EXACT_MASS>
899.417753711
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
122
> <JCHEM_AVERAGE_POLARIZABILITY>
92.80778962490872
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5S,11R,14R)-11-(butan-2-yl)-3,6,9,12-tetrahydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-1-[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]pyrrolidin-2-yl]methylidene}amino)-3-(4-hydroxyphenyl)propylidene]amino}-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0^{17,22}]tricosa-3,6,9,12,16(23),17,19,21-octaene-14-carboxylic acid
> <ALOGPS_LOGP>
1.98
> <JCHEM_LOGP>
6.007985259999997
> <ALOGPS_LOGS>
-3.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.1735692877123194
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.35971294268979
> <JCHEM_POLAR_SURFACE_AREA>
310.9
> <JCHEM_REFRACTIVITY>
234.25420000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.64e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,11R,14R)-3,6,9,12-tetrahydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-1-[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]pyrrolidin-2-yl]methylidene}amino)-3-(4-hydroxyphenyl)propylidene]amino}-5-isopropyl-11-(sec-butyl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0^{17,22}]tricosa-3,6,9,12,16(23),17,19,21-octaene-14-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0049701 (Lyciumin D)HEADER PROTEIN 22-MAY-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 22-MAY-19 0 HETATM 1 C UNK 0 -0.155 -2.479 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.858 7.014 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.758 5.369 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.054 -4.625 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.326 -2.059 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.455 -0.680 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 12.239 0.844 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 9.504 8.791 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 11.243 -1.630 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 10.810 1.420 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 8.928 7.363 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 15.115 1.399 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 13.943 3.795 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 16.498 2.076 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 15.326 4.472 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 14.000 9.105 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 15.446 9.634 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 11.040 8.686 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.454 1.582 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.880 -3.334 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.557 1.299 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 7.506 -0.693 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.283 5.585 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.431 -3.132 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 13.837 2.259 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 8.456 -1.905 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 16.604 3.613 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 9.814 -1.055 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 14.055 7.566 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 11.176 2.442 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.224 -3.643 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.739 0.882 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 10.109 6.374 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 16.396 8.421 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 3.507 0.087 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 5.232 4.373 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 3.912 -2.712 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 7.132 1.948 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 9.793 1.765 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 10.004 4.838 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.657 2.944 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 3.807 -4.248 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 7.707 3.376 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 12.843 6.617 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 7.001 -4.972 0.000 0.00 0.00 C+0 HETATM 46 N UNK 0 3.132 2.728 0.000 0.00 0.00 N+0 HETATM 47 N UNK 0 15.536 7.144 0.000 0.00 0.00 N+0 HETATM 48 N UNK 0 11.282 3.978 0.000 0.00 0.00 N+0 HETATM 49 N UNK 0 5.235 -4.824 0.000 0.00 0.00 N+0 HETATM 50 N UNK 0 2.932 -1.342 0.000 0.00 0.00 N+0 HETATM 51 N UNK 0 6.757 4.589 0.000 0.00 0.00 N+0 HETATM 52 N UNK 0 8.515 2.625 0.000 0.00 0.00 N+0 HETATM 53 N UNK 0 11.414 7.192 0.000 0.00 0.00 N+0 HETATM 54 N UNK 0 8.081 0.736 0.000 0.00 0.00 N+0 HETATM 55 O UNK 0 17.987 4.289 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 17.935 8.477 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 5.032 0.303 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 9.687 0.229 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 8.620 4.161 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 5.607 1.732 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 2.502 -5.066 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 9.231 3.593 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 13.059 5.092 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 8.541 -4.964 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 6.238 -6.310 0.000 0.00 0.00 O+0 HETATM 66 H UNK 0 0.949 -3.552 0.000 0.00 0.00 H+0 HETATM 67 H UNK 0 14.351 6.055 0.000 0.00 0.00 H+0 HETATM 68 H UNK 0 9.898 3.301 0.000 0.00 0.00 H+0 HETATM 69 H UNK 0 5.446 -2.313 0.000 0.00 0.00 H+0 HETATM 70 H UNK 0 8.692 5.771 0.000 0.00 0.00 H+0 HETATM 71 H UNK 0 5.808 5.801 0.000 0.00 0.00 H+0 HETATM 72 H UNK 0 4.437 -1.264 0.000 0.00 0.00 H+0 HETATM 73 H UNK 0 6.556 0.519 0.000 0.00 0.00 H+0 CONECT 1 5 CONECT 2 23 CONECT 3 23 CONECT 4 24 CONECT 5 1 24 CONECT 6 7 9 CONECT 7 6 10 CONECT 8 11 18 CONECT 9 6 28 CONECT 10 7 32 CONECT 11 8 33 CONECT 12 14 25 CONECT 13 15 25 CONECT 14 12 27 CONECT 15 13 27 CONECT 16 17 29 CONECT 17 16 34 CONECT 18 8 53 CONECT 19 25 30 CONECT 20 26 31 CONECT 21 35 46 CONECT 22 26 54 CONECT 23 2 3 36 CONECT 24 4 5 37 66 CONECT 25 12 13 19 CONECT 26 20 22 28 CONECT 27 14 15 55 CONECT 28 9 26 32 CONECT 29 16 44 47 67 CONECT 30 19 39 48 68 CONECT 31 20 45 49 69 CONECT 32 10 28 54 CONECT 33 11 40 53 70 CONECT 34 17 47 56 CONECT 35 21 50 57 CONECT 36 23 41 51 71 CONECT 37 24 42 50 72 CONECT 38 43 52 54 73 CONECT 39 30 52 58 CONECT 40 33 48 59 CONECT 41 36 46 60 CONECT 42 37 49 61 CONECT 43 38 51 62 CONECT 44 29 53 63 CONECT 45 31 64 65 CONECT 46 21 41 CONECT 47 29 34 CONECT 48 30 40 CONECT 49 31 42 CONECT 50 35 37 CONECT 51 36 43 CONECT 52 38 39 CONECT 53 18 33 44 CONECT 54 22 32 38 CONECT 55 27 CONECT 56 34 CONECT 57 35 CONECT 58 39 CONECT 59 40 CONECT 60 41 CONECT 61 42 CONECT 62 43 CONECT 63 44 CONECT 64 45 CONECT 65 45 CONECT 66 24 CONECT 67 29 CONECT 68 30 CONECT 69 31 CONECT 70 33 CONECT 71 36 CONECT 72 37 CONECT 73 38 MASTER 0 0 0 0 0 0 0 0 73 0 156 0 END SMILES for NP0049701 (Lyciumin D)[H]C(C)(CC)[C@@]1([H])N=C(O)CN=C(O)[C@@]([H])(N=C(O)C([H])(N=C(O)[C@]([H])(CC2=CC=C(O)C=C2)N=C(O)[C@]2([H])CCCN2C(=O)[C@]2([H])CCC(O)=N2)N2C=C(C[C@@]([H])(N=C1O)C(O)=O)C1=CC=CC=C21)C(C)C INCHI for NP0049701 (Lyciumin D)InChI=1S/C45H57N9O11/c1-5-24(4)37-42(61)49-31(45(64)65)20-26-22-54(32-10-7-6-9-28(26)32)38(43(62)51-36(23(2)3)41(60)46-21-35(57)50-37)52-39(58)30(19-25-12-14-27(55)15-13-25)48-40(59)33-11-8-18-53(33)44(63)29-16-17-34(56)47-29/h6-7,9-10,12-15,22-24,29-31,33,36-38,55H,5,8,11,16-21H2,1-4H3,(H,46,60)(H,47,56)(H,48,59)(H,49,61)(H,50,57)(H,51,62)(H,52,58)(H,64,65)/t24?,29-,30-,31+,33-,36-,37+,38?/m0/s1 3D Structure for NP0049701 (Lyciumin D) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C45H57N9O11 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 899.9878 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 899.41775 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (5S,11R,14R)-11-(butan-2-yl)-3,6,9,12-tetrahydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-1-[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]pyrrolidin-2-yl]methylidene}amino)-3-(4-hydroxyphenyl)propylidene]amino}-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0^{17,22}]tricosa-3,6,9,12,16(23),17,19,21-octaene-14-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (5S,11R,14R)-3,6,9,12-tetrahydroxy-2-{[(2S)-1-hydroxy-2-({hydroxy[(2S)-1-[(2S)-5-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]pyrrolidin-2-yl]methylidene}amino)-3-(4-hydroxyphenyl)propylidene]amino}-5-isopropyl-11-(sec-butyl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0^{17,22}]tricosa-3,6,9,12,16(23),17,19,21-octaene-14-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 150415-40-0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(C)(CC)[C@@]1([H])N=C(O)CN=C(O)[C@@]([H])(N=C(O)C([H])(N=C(O)[C@]([H])(CC2=CC=C(O)C=C2)N=C(O)[C@]2([H])CCCN2C(=O)[C@]2([H])CCC(O)=N2)N2C=C(C[C@@]([H])(N=C1O)C(O)=O)C1=CC=CC=C21)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H57N9O11/c1-5-24(4)37-42(61)49-31(45(64)65)20-26-22-54(32-10-7-6-9-28(26)32)38(43(62)51-36(23(2)3)41(60)46-21-35(57)50-37)52-39(58)30(19-25-12-14-27(55)15-13-25)48-40(59)33-11-8-18-53(33)44(63)29-16-17-34(56)47-29/h6-7,9-10,12-15,22-24,29-31,33,36-38,55H,5,8,11,16-21H2,1-4H3,(H,46,60)(H,47,56)(H,48,59)(H,49,61)(H,50,57)(H,51,62)(H,52,58)(H,64,65)/t24?,29-,30-,31+,33-,36-,37+,38?/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HAUPTKIUBJOOOL-SNDWKQQDSA-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 c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Diterpenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | C19-gibberellin 6-carboxylic acids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB020497 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
