Showing NP-Card for Ephedrannin Te5 (NP0085816)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:16:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:16:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085816 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ephedrannin Te5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ephedrannin Te5 is found in Ephedra sinica . Based on a literature review very few articles have been published on (1S,7S,15S,19S,26R,27R)-27-(3,4-dihydroxyphenyl)-10-[(2S,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-7,19-bis(3,4,5-trihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1⁷,¹⁵.0²,¹⁷.0⁵,¹⁶.0⁹,¹⁴.0²¹,³⁰.0²⁴,²⁹]Dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085816 (Ephedrannin Te5)
Mrv1652304292208162D
91104 0 0 1 0 999 V2000
-2.0293 -0.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.5951 -1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 -2.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4277 -2.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0697 -3.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2651 -2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0085816 (Ephedrannin Te5)
RDKit 3D
133146 0 0 0 0 0 0 0 0999 V2000
9.2203 -3.7925 0.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2790 -2.7988 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0260 -3.0203 0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0789 -1.9902 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8352 -2.2602 1.5567 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3621 -0.7063 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6343 -0.4899 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5809 -1.5214 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8779 0.8191 -0.2716 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4539 1.8285 0.6221 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9502 3.1666 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8345 3.6331 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3280 4.9023 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1902 5.3278 -2.6634 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9319 5.6928 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4002 6.9415 -0.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0536 5.2354 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6676 6.0602 1.8214 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.9672 1.7572 0.7612 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4887 2.5913 -0.3087 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3968 0.4096 0.6159 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1393 0.1434 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9646 0.4689 2.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9797 1.0639 3.3772 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7867 0.2061 3.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
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49 43 2 0
43 42 1 0
32 42 1 6
32 31 1 0
31 30 1 0
30 29 2 0
29 27 1 0
27 28 1 0
27 26 2 0
26 24 1 0
24 25 1 0
24 23 2 0
23 22 1 0
22 20 1 0
20 21 1 0
20 10 1 0
10 9 1 0
9 7 1 0
7 6 2 0
6 4 1 0
4 5 1 0
4 3 2 0
3 2 1 0
2 1 1 0
2 8 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
13 15 2 0
15 16 1 0
15 17 1 0
17 18 1 0
17 19 2 0
29 50 1 0
50 51 1 0
51 52 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
35 37 2 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 2 0
43 44 1 0
44 45 2 0
45 46 1 0
54 73 1 0
66 65 1 0
63 55 1 0
50 49 1 0
41 33 1 0
71 72 1 0
75 70 1 0
78 77 1 0
51 32 1 0
45 47 1 0
23 30 1 0
6 22 1 0
19 11 1 0
8 7 1 0
73122 1 1
74123 1 0
72121 1 1
87132 1 0
87133 1 0
85130 1 6
86131 1 0
76124 1 6
84129 1 0
83128 1 0
81127 1 0
79126 1 0
78125 1 0
68120 1 0
66119 1 0
56114 1 0
58115 1 0
60116 1 0
62117 1 0
63118 1 0
28103 1 0
26102 1 0
25101 1 0
22100 1 6
20 98 1 1
21 99 1 0
10 92 1 1
5 90 1 0
3 89 1 0
1 88 1 0
8 91 1 0
12 93 1 0
14 94 1 0
16 95 1 0
18 96 1 0
19 97 1 0
50111 1 1
51112 1 6
52113 1 0
34104 1 0
36105 1 0
38106 1 0
40107 1 0
41108 1 0
44109 1 0
46110 1 0
M END
3D SDF for NP0085816 (Ephedrannin Te5)
Mrv1652304292208162D
91104 0 0 1 0 999 V2000
-2.0293 -0.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4928 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7980 -0.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0654 -0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4906 -0.8025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3147 -0.8404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5951 -1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 -1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 -2.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4277 -2.9726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0697 -3.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 -4.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2651 -2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8158 -3.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0633 -2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6950 0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2065 0.2187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4709 0.3622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9243 -0.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9622 0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4062 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6561 1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8835 2.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4619 2.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0179 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8907 2.0109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7680 0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 0.1069 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0741 -0.6794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4585 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 -1.2889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3801 -2.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9361 -2.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6862 -3.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1781 -4.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8803 -3.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0025 -4.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3244 -3.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4766 -3.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5743 -2.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4359 -1.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6858 -0.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1298 0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3797 1.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6595 1.4020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1856 1.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7415 0.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5917 0.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4916 -0.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5821 1.1871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3017 1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 0.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7222 1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4549 0.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 0.9467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7729 0.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6204 1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3705 2.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9265 3.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7323 2.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2729 3.5698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9822 2.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4263 1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6762 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4820 0.5397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7319 -0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5378 -0.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7877 -1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6123 -1.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2317 -1.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4058 -2.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4258 -1.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1759 -0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0380 1.1492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8754 1.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7881 1.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6378 2.8448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8516 2.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3198 3.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 4.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0685 4.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2880 5.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7437 4.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1551 5.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 3.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 4.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4923 3.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3839 1.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9711 2.1289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4723 1.8623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
7 15 1 0 0 0 0
6 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
6 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
20 27 1 0 0 0 0
28 27 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 1 0 0 0
29 31 1 0 0 0 0
31 32 1 1 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
32 40 1 0 0 0 0
31 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
28 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
42 49 1 0 0 0 0
21 50 1 0 0 0 0
16 50 1 0 0 0 0
50 51 1 1 0 0 0
4 52 2 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
2 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 6 0 0 0
55 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 2 0 0 0 0
57 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 6 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 2 0 0 0 0
66 73 1 0 0 0 0
65 74 1 0 0 0 0
74 75 1 6 0 0 0
74 76 1 0 0 0 0
62 76 1 0 0 0 0
58 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 6 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 2 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
85 87 2 0 0 0 0
79 87 1 0 0 0 0
78 88 1 0 0 0 0
55 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
78 91 1 0 0 0 0
53 91 1 0 0 0 0
M END
> <DATABASE_ID>
NP0085816
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C1(O)[C@@]2([H])C3=C(O[C@@]1(OC1=C2C2=C(C[C@@H](O)[C@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=C(O[C@]2(OC4=C(C(O)=CC(O)=C4[C@H]4[C@H](O)[C@@H](OC5=C4C(O)=CC(O)=C5)C4=CC(O)=C(O)C(O)=C4)[C@]1([H])C2([H])O)C1=CC(O)=C(O)C(O)=C1)C=C3O
> <INCHI_IDENTIFIER>
InChI=1S/C60H46O27/c61-20-10-25(65)39-36(11-20)82-53(17-4-29(69)48(76)30(70)5-17)51(79)45(39)40-26(66)13-27(67)41-47-44-38(85-59(58(47)81,86-55(40)41)18-6-31(71)49(77)32(72)7-18)15-28(68)42-46-43-37(84-60(57(46)80,87-56(42)44)19-8-33(73)50(78)34(74)9-19)14-23(63)21-12-35(75)52(83-54(21)43)16-1-2-22(62)24(64)3-16/h1-11,13-15,35,45-47,51-53,57-58,61-81H,12H2/t35-,45+,46+,47+,51+,52-,53+,57?,58?,59+,60+/m1/s1
> <INCHI_KEY>
JBQFHDQWSNCZMJ-PFXXWPNNSA-N
> <FORMULA>
C60H46O27
> <MOLECULAR_WEIGHT>
1199.001
> <EXACT_MASS>
1198.222646221
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
133
> <JCHEM_AVERAGE_POLARIZABILITY>
115.40882178258374
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,7S,15S,19S,26R,27R)-27-(3,4-dihydroxyphenyl)-10-[(2S,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-7,19-bis(3,4,5-trihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1^{7,15}.0^{2,17}.0^{5,16}.0^{9,14}.0^{21,30}.0^{24,29}]dotriaconta-2(17),3,5(16),9(14),10,12,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol
> <ALOGPS_LOGP>
3.84
> <JCHEM_LOGP>
5.795899211333333
> <ALOGPS_LOGS>
-3.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.804023903976125
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.323859815478887
> <JCHEM_PKA_STRONGEST_BASIC>
-6.011009353457372
> <JCHEM_POLAR_SURFACE_AREA>
480.21000000000015
> <JCHEM_REFRACTIVITY>
292.8438999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.37e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,7S,15S,19S,26R,27R)-27-(3,4-dihydroxyphenyl)-10-[(2S,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-7,19-bis(3,4,5-trihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1^{7,15}.0^{2,17}.0^{5,16}.0^{9,14}.0^{21,30}.0^{24,29}]dotriaconta-2(17),3,5(16),9(14),10,12,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085816 (Ephedrannin Te5)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 -3.788 -1.520 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -2.787 -0.238 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.490 -1.068 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.122 -0.360 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 0.916 -1.498 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 2.454 -1.569 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.978 -3.017 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.494 -3.288 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.017 -4.736 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 6.398 -5.549 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 3.863 -6.060 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 3.621 -7.762 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 2.362 -5.482 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 1.523 -7.093 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 1.985 -4.194 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.297 0.153 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.385 0.408 0.000 0.00 0.00 O+0 HETATM 18 H UNK 0 2.746 0.676 0.000 0.00 0.00 H+0 HETATM 19 O UNK 0 3.592 -0.531 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 3.663 1.007 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.625 2.145 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 3.091 3.613 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 3.516 5.163 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 4.596 3.943 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.633 2.805 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 7.263 3.754 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 5.167 1.337 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.205 0.199 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.738 -1.268 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 4.589 0.006 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 6.776 -2.406 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.310 -3.874 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.347 -5.011 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.881 -6.479 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 7.799 -7.836 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 5.377 -6.809 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 5.605 -8.446 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 4.339 -5.671 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 2.756 -6.502 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 4.805 -4.203 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 8.280 -2.076 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 8.747 -0.608 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 7.709 0.529 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 8.175 1.997 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 6.831 2.617 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 9.680 2.327 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 10.718 1.189 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 12.305 1.395 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 10.251 -0.279 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 1.087 2.216 0.000 0.00 0.00 C+0 HETATM 51 H UNK 0 0.563 3.664 0.000 0.00 0.00 H+0 HETATM 52 C UNK 0 -0.051 1.178 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.348 2.009 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.716 1.301 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.183 1.767 0.000 0.00 0.00 C+0 HETATM 56 H UNK 0 -5.176 0.590 0.000 0.00 0.00 H+0 HETATM 57 C UNK 0 -4.891 3.135 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.425 4.602 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.463 5.740 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.967 5.410 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -7.976 6.664 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -7.433 3.943 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.396 2.805 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -6.862 1.337 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -8.366 1.007 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -8.833 -0.460 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -10.337 -0.790 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -10.804 -2.258 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -12.343 -2.691 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -9.766 -3.396 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -10.091 -4.961 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -8.262 -3.066 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.795 -1.598 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -9.404 2.145 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -10.967 2.558 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -8.938 3.613 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -3.057 5.310 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -1.590 4.844 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.597 6.021 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.120 7.470 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.128 8.647 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -0.538 10.206 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 1.388 8.376 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 2.156 9.808 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 1.912 6.928 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 3.227 7.899 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 0.919 5.750 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.502 2.981 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -0.717 2.690 0.000 0.00 0.00 O+0 HETATM 90 H UNK 0 -3.679 3.974 0.000 0.00 0.00 H+0 HETATM 91 O UNK 0 -0.882 3.476 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 54 CONECT 3 2 4 CONECT 4 3 5 52 CONECT 5 4 6 CONECT 6 5 7 16 19 CONECT 7 6 8 15 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 13 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 7 CONECT 16 6 17 18 50 CONECT 17 16 CONECT 18 16 CONECT 19 6 20 CONECT 20 19 21 27 CONECT 21 20 22 50 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 20 28 CONECT 28 27 29 43 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 41 CONECT 32 31 33 40 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 32 CONECT 41 31 42 CONECT 42 41 43 49 CONECT 43 42 28 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 42 CONECT 50 21 16 51 52 CONECT 51 50 CONECT 52 4 50 53 CONECT 53 52 54 91 CONECT 54 53 2 55 CONECT 55 54 56 57 88 CONECT 56 55 CONECT 57 55 58 63 CONECT 58 57 59 77 CONECT 59 58 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 76 CONECT 63 62 57 64 CONECT 64 63 65 CONECT 65 64 66 74 CONECT 66 65 67 73 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 73 CONECT 73 72 66 CONECT 74 65 75 76 CONECT 75 74 CONECT 76 74 62 CONECT 77 58 78 CONECT 78 77 79 88 91 CONECT 79 78 80 87 CONECT 80 79 81 CONECT 81 80 82 83 CONECT 82 81 CONECT 83 81 84 85 CONECT 84 83 CONECT 85 83 86 87 CONECT 86 85 CONECT 87 85 79 CONECT 88 78 55 89 90 CONECT 89 88 CONECT 90 88 CONECT 91 78 53 MASTER 0 0 0 0 0 0 0 0 91 0 208 0 END SMILES for NP0085816 (Ephedrannin Te5)[H]C1(O)[C@@]2([H])C3=C(O[C@@]1(OC1=C2C2=C(C[C@@H](O)[C@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=C(O[C@]2(OC4=C(C(O)=CC(O)=C4[C@H]4[C@H](O)[C@@H](OC5=C4C(O)=CC(O)=C5)C4=CC(O)=C(O)C(O)=C4)[C@]1([H])C2([H])O)C1=CC(O)=C(O)C(O)=C1)C=C3O INCHI for NP0085816 (Ephedrannin Te5)InChI=1S/C60H46O27/c61-20-10-25(65)39-36(11-20)82-53(17-4-29(69)48(76)30(70)5-17)51(79)45(39)40-26(66)13-27(67)41-47-44-38(85-59(58(47)81,86-55(40)41)18-6-31(71)49(77)32(72)7-18)15-28(68)42-46-43-37(84-60(57(46)80,87-56(42)44)19-8-33(73)50(78)34(74)9-19)14-23(63)21-12-35(75)52(83-54(21)43)16-1-2-22(62)24(64)3-16/h1-11,13-15,35,45-47,51-53,57-58,61-81H,12H2/t35-,45+,46+,47+,51+,52-,53+,57?,58?,59+,60+/m1/s1 3D Structure for NP0085816 (Ephedrannin Te5) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H46O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1199.0010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1198.22265 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,7S,15S,19S,26R,27R)-27-(3,4-dihydroxyphenyl)-10-[(2S,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-7,19-bis(3,4,5-trihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1^{7,15}.0^{2,17}.0^{5,16}.0^{9,14}.0^{21,30}.0^{24,29}]dotriaconta-2(17),3,5(16),9(14),10,12,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,7S,15S,19S,26R,27R)-27-(3,4-dihydroxyphenyl)-10-[(2S,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-7,19-bis(3,4,5-trihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.1^{7,15}.0^{2,17}.0^{5,16}.0^{9,14}.0^{21,30}.0^{24,29}]dotriaconta-2(17),3,5(16),9(14),10,12,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C1(O)[C@@]2([H])C3=C(O[C@@]1(OC1=C2C2=C(C[C@@H](O)[C@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=C(O[C@]2(OC4=C(C(O)=CC(O)=C4[C@H]4[C@H](O)[C@@H](OC5=C4C(O)=CC(O)=C5)C4=CC(O)=C(O)C(O)=C4)[C@]1([H])C2([H])O)C1=CC(O)=C(O)C(O)=C1)C=C3O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H46O27/c61-20-10-25(65)39-36(11-20)82-53(17-4-29(69)48(76)30(70)5-17)51(79)45(39)40-26(66)13-27(67)41-47-44-38(85-59(58(47)81,86-55(40)41)18-6-31(71)49(77)32(72)7-18)15-28(68)42-46-43-37(84-60(57(46)80,87-56(42)44)19-8-33(73)50(78)34(74)9-19)14-23(63)21-12-35(75)52(83-54(21)43)16-1-2-22(62)24(64)3-16/h1-11,13-15,35,45-47,51-53,57-58,61-81H,12H2/t35-,45+,46+,47+,51+,52-,53+,57?,58?,59+,60+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JBQFHDQWSNCZMJ-PFXXWPNNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | C00055832 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163183811 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
