Showing NP-Card for Thiomycalolide A (NP0082923)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 03:59:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 03:59:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0082923 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thiomycalolide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thiomycalolide A is found in Mycales sp. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0082923 (Thiomycalolide A)
Mrv1652304292205592D
85 88 0 0 1 0 999 V2000
14.6346 6.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2834 5.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8848 4.9540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6077 5.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4531 6.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6304 4.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4295 4.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4813 3.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7142 3.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1883 4.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9288 2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3709 2.1736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8450 1.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0779 1.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.9489 -0.1457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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11.7179 3.6548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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13.4843 5.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.1177 1.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6611 2.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0279 3.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8377 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4709 1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3812 3.1621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5578 3.1103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1013 3.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2779 3.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 4.4328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 4.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1882 5.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 5.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1910 2.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7480 3.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2915 4.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6583 5.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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17 18 1 0 0 0 0
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17 83 1 6 0 0 0
16 84 1 1 0 0 0
84 85 1 0 0 0 0
M END
3D MOL for NP0082923 (Thiomycalolide A)
RDKit 3D
166169 0 0 0 0 0 0 0 0999 V2000
-5.8863 -4.0509 -4.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3110 -1.6248 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3274 0.1651 -3.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8566 -0.8524 -3.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4227 -1.3242 -4.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
31 30 1 0
30 29 1 0
29 28 1 0
28 27 1 0
27 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
60 81 1 0
81 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
84 3 1 0
3 2 1 0
2 1 1 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
22 25 1 0
25 26 1 0
17 18 2 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 2 0
65 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 1 0
71 73 1 0
71 72 2 0
63 74 1 0
74 75 2 0
74 76 1 0
76 77 1 0
77 78 1 0
78 80 1 0
78 79 2 0
29 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 2 0
40 45 1 0
45 46 1 0
45 47 1 0
47 48 2 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 2 0
25 27 1 0
8 4 1 0
13 9 1 0
18 14 1 0
31109 1 0
31110 1 0
31111 1 0
29108 1 1
28106 1 0
28107 1 0
27105 1 1
56138 1 0
56139 1 0
57140 1 6
58141 1 0
59142 1 0
59143 1 0
60144 1 1
81161 1 0
81162 1 0
84163 1 1
85164 1 0
85165 1 0
85166 1 0
3 89 1 6
1 86 1 0
1 87 1 0
1 88 1 0
5 90 1 0
10 91 1 0
15 92 1 0
19 93 1 0
20 94 1 0
21 95 1 0
21 96 1 0
22 97 1 6
24 98 1 0
24 99 1 0
24100 1 0
25101 1 6
26102 1 0
26103 1 0
26104 1 0
62145 1 0
62146 1 0
63147 1 1
64148 1 0
67149 1 0
67150 1 0
68151 1 0
68152 1 0
69153 1 6
70154 1 0
70155 1 0
73156 1 0
76157 1 0
77158 1 0
77159 1 0
80160 1 0
32112 1 1
33113 1 0
33114 1 0
33115 1 0
34116 1 0
34117 1 0
35118 1 0
35119 1 0
38120 1 6
39121 1 0
39122 1 0
39123 1 0
40124 1 1
43125 1 0
43126 1 0
43127 1 0
45128 1 6
46129 1 0
46130 1 0
46131 1 0
47132 1 0
48133 1 0
50134 1 0
50135 1 0
50136 1 0
51137 1 0
M END
3D SDF for NP0082923 (Thiomycalolide A)
Mrv1652304292205592D
85 88 0 0 1 0 999 V2000
14.6346 6.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2834 5.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8848 4.9540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6077 5.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4531 6.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6304 4.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4295 4.7110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4813 3.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7142 3.5839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1883 4.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9288 2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3709 2.1736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8450 1.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0779 1.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1297 2.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4747 0.4899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9489 -0.1457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2814 -0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6789 -1.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5144 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6959 -1.0378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8774 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1103 -0.6307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4429 -0.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9170 0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2204 0.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5657 1.2364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4111 2.0468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4629 2.8702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7179 3.6548 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1599 4.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7613 4.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4843 5.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9714 4.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9024 4.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6526 3.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5878 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2209 1.2560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3976 1.2042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9410 1.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1177 1.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6611 2.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0279 3.2657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8377 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4709 1.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3812 3.1621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5578 3.1103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1013 3.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2779 3.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 4.4328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 4.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1882 5.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7316 5.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1910 2.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7480 3.9011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2915 4.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6583 5.3272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4681 4.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0307 0.4653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6775 0.5689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3107 -0.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7129 -1.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6959 -1.8628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.9814 -2.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9814 -3.1003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2669 -3.5128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.5525 -3.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5525 -2.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8380 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1235 -3.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4090 -3.5128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6946 -3.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9801 -3.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6946 -2.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4090 -4.3378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6959 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6959 -4.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4103 -3.1003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.1248 -3.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8393 -3.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8393 -2.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5538 -3.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5136 -0.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1926 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1994 -0.7416 0.0000 C 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 2 0 0 0 0
1 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
6 10 1 0 0 0 0
8 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
11 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 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
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
2 33 1 0 0 0 0
30 34 1 6 0 0 0
34 35 1 0 0 0 0
29 36 1 6 0 0 0
28 37 1 6 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 2 0 0 0 0
47 54 1 6 0 0 0
46 55 1 6 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
39 59 1 6 0 0 0
38 60 1 1 0 0 0
60 61 1 0 0 0 0
23 62 1 6 0 0 0
21 63 1 6 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 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
71 75 1 6 0 0 0
65 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
17 83 1 6 0 0 0
16 84 1 1 0 0 0
84 85 1 0 0 0 0
M END
> <DATABASE_ID>
NP0082923
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CO[C@H](C[C@H]1OC(=O)C[C@@H](O)C[C@H](CC(=O)[C@@H](C)[C@H](OC)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C/C[C@@H](OC)[C@H]1C)=N2)SC[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](C)CCC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C57H81N7O20S/c1-30(14-16-43(68)32(3)52(83-35(6)66)31(2)18-19-64(7)29-65)46(78-9)23-47-34(5)45(77-8)12-11-13-49-61-40(26-80-49)55-63-41(27-82-55)56-62-39(25-81-56)53(79-10)33(4)44(69)22-37(20-36(67)21-51(73)84-47)85-28-42(54(74)59-24-50(71)72)60-48(70)17-15-38(58)57(75)76/h11,13,18-19,25-27,29-34,36-38,42,45-47,52-53,67H,12,14-17,20-24,28,58H2,1-10H3,(H,59,74)(H,60,70)(H,71,72)(H,75,76)/b13-11-,19-18+/t30-,31-,32-,33-,34-,36+,37-,38+,42-,45-,46-,47-,52+,53+/m1/s1
> <INCHI_KEY>
RVLWNQNWLCPIMQ-WHSUNVHWSA-N
> <FORMULA>
C57H81N7O20S
> <MOLECULAR_WEIGHT>
1216.36
> <EXACT_MASS>
1215.52570921
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
126.1607052368001
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-4-{[(1S)-2-{[(10S,11S,14R,16R,20R,21R,22R,24Z)-20-[(2R,3R,7S,8S,9R,10E)-8-(acetyloxy)-2-methoxy-3,7,9-trimethyl-11-(N-methylformamido)-6-oxoundec-10-en-1-yl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}-2-aminobutanoic acid
> <ALOGPS_LOGP>
0.78
> <JCHEM_LOGP>
-0.7127969409997562
> <ALOGPS_LOGS>
-4.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.762464673327963
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8091899827462523
> <JCHEM_PKA_STRONGEST_BASIC>
9.31076129236215
> <JCHEM_POLAR_SURFACE_AREA>
391.87999999999994
> <JCHEM_REFRACTIVITY>
323.51110000000017
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.88e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-{[(1S)-2-{[(10S,11S,14R,16R,20R,21R,22R,24Z)-20-[(2R,3R,7S,8S,9R,10E)-8-(acetyloxy)-2-methoxy-3,7,9-trimethyl-11-(N-methylformamido)-6-oxoundec-10-en-1-yl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl}-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}-2-aminobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0082923 (Thiomycalolide A)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 27.318 11.695 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 26.662 10.302 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 27.785 9.247 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 29.134 9.989 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 28.846 11.502 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 31.043 9.177 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 32.535 8.794 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 32.632 7.257 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 31.200 6.690 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 30.218 7.877 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 33.467 5.358 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 34.292 4.057 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 33.311 2.871 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 31.879 3.438 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 31.975 4.975 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 32.620 0.915 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 31.638 -0.272 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 30.392 -1.177 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 31.134 -2.527 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 28.960 -1.744 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 27.432 -1.937 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 25.904 -1.744 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 24.473 -1.177 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 23.227 -0.272 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 22.245 0.915 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 20.945 0.089 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 21.589 2.308 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 21.301 3.821 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 21.397 5.358 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 21.873 6.822 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 22.699 8.123 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 23.821 9.177 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 25.171 9.919 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 20.480 7.478 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 20.351 9.013 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 19.885 5.646 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 19.764 3.724 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 19.079 2.345 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 17.542 2.248 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 16.690 3.531 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 15.153 3.434 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 14.301 4.717 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 14.985 6.096 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 12.764 4.620 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 12.079 3.241 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 11.912 5.903 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 10.375 5.806 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 9.522 7.089 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 7.985 6.992 0.000 0.00 0.00 C+0 HETATM 50 N UNK 0 7.133 8.275 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 5.596 8.178 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 7.818 9.654 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 6.966 10.937 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 9.690 4.427 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 12.596 7.282 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 11.744 8.565 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 12.429 9.944 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 10.207 8.468 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 16.857 0.869 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 19.931 1.062 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 19.247 -0.317 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 23.731 -2.527 0.000 0.00 0.00 O+0 HETATM 63 S UNK 0 27.432 -3.477 0.000 0.00 0.00 S+0 HETATM 64 C UNK 0 26.099 -4.247 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 26.099 -5.787 0.000 0.00 0.00 C+0 HETATM 66 N UNK 0 24.765 -6.557 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 23.431 -5.787 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 23.431 -4.247 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 22.098 -6.557 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 20.764 -5.787 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 19.430 -6.557 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 18.097 -5.787 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 16.763 -6.557 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 18.097 -4.247 0.000 0.00 0.00 O+0 HETATM 75 N UNK 0 19.430 -8.097 0.000 0.00 0.00 N+0 HETATM 76 C UNK 0 27.432 -6.557 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 27.432 -8.097 0.000 0.00 0.00 O+0 HETATM 78 N UNK 0 28.766 -5.787 0.000 0.00 0.00 N+0 HETATM 79 C UNK 0 30.100 -6.557 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 31.433 -5.787 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 31.433 -4.247 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 32.767 -6.557 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 32.692 -1.395 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 33.959 0.156 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 33.972 -1.384 0.000 0.00 0.00 C+0 CONECT 1 2 5 CONECT 2 1 3 33 CONECT 3 2 4 CONECT 4 3 5 6 CONECT 5 4 1 CONECT 6 4 7 10 CONECT 7 6 8 CONECT 8 7 9 11 CONECT 9 8 10 CONECT 10 9 6 CONECT 11 8 12 15 CONECT 12 11 13 CONECT 13 12 14 16 CONECT 14 13 15 CONECT 15 14 11 CONECT 16 13 17 84 CONECT 17 16 18 83 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 63 CONECT 22 21 23 CONECT 23 22 24 62 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 37 CONECT 29 28 30 36 CONECT 30 29 31 34 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 2 CONECT 34 30 35 CONECT 35 34 CONECT 36 29 CONECT 37 28 38 CONECT 38 37 39 60 CONECT 39 38 40 59 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 46 CONECT 45 44 CONECT 46 44 47 55 CONECT 47 46 48 54 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 CONECT 54 47 CONECT 55 46 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 CONECT 59 39 CONECT 60 38 61 CONECT 61 60 CONECT 62 23 CONECT 63 21 64 CONECT 64 63 65 CONECT 65 64 66 76 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 70 CONECT 70 69 71 CONECT 71 70 72 75 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 CONECT 75 71 CONECT 76 65 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 80 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 CONECT 83 17 CONECT 84 16 85 CONECT 85 84 MASTER 0 0 0 0 0 0 0 0 85 0 176 0 END SMILES for NP0082923 (Thiomycalolide A)CO[C@H](C[C@H]1OC(=O)C[C@@H](O)C[C@H](CC(=O)[C@@H](C)[C@H](OC)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C/C[C@@H](OC)[C@H]1C)=N2)SC[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](C)CCC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O INCHI for NP0082923 (Thiomycalolide A)InChI=1S/C57H81N7O20S/c1-30(14-16-43(68)32(3)52(83-35(6)66)31(2)18-19-64(7)29-65)46(78-9)23-47-34(5)45(77-8)12-11-13-49-61-40(26-80-49)55-63-41(27-82-55)56-62-39(25-81-56)53(79-10)33(4)44(69)22-37(20-36(67)21-51(73)84-47)85-28-42(54(74)59-24-50(71)72)60-48(70)17-15-38(58)57(75)76/h11,13,18-19,25-27,29-34,36-38,42,45-47,52-53,67H,12,14-17,20-24,28,58H2,1-10H3,(H,59,74)(H,60,70)(H,71,72)(H,75,76)/b13-11-,19-18+/t30-,31-,32-,33-,34-,36+,37-,38+,42-,45-,46-,47-,52+,53+/m1/s1 3D Structure for NP0082923 (Thiomycalolide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H81N7O20S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1216.3600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1215.52571 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-4-{[(1S)-2-{[(10S,11S,14R,16R,20R,21R,22R,24Z)-20-[(2R,3R,7S,8S,9R,10E)-8-(acetyloxy)-2-methoxy-3,7,9-trimethyl-11-(N-methylformamido)-6-oxoundec-10-en-1-yl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}-2-aminobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-4-{[(1S)-2-{[(10S,11S,14R,16R,20R,21R,22R,24Z)-20-[(2R,3R,7S,8S,9R,10E)-8-(acetyloxy)-2-methoxy-3,7,9-trimethyl-11-(N-methylformamido)-6-oxoundec-10-en-1-yl]-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-14-yl]sulfanyl}-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}-2-aminobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@H](C[C@H]1OC(=O)C[C@@H](O)C[C@H](CC(=O)[C@@H](C)[C@H](OC)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C/C[C@@H](OC)[C@H]1C)=N2)SC[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@H](C)CCC(=O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H81N7O20S/c1-30(14-16-43(68)32(3)52(83-35(6)66)31(2)18-19-64(7)29-65)46(78-9)23-47-34(5)45(77-8)12-11-13-49-61-40(26-80-49)55-63-41(27-82-55)56-62-39(25-81-56)53(79-10)33(4)44(69)22-37(20-36(67)21-51(73)84-47)85-28-42(54(74)59-24-50(71)72)60-48(70)17-15-38(58)57(75)76/h11,13,18-19,25-27,29-34,36-38,42,45-47,52-53,67H,12,14-17,20-24,28,58H2,1-10H3,(H,59,74)(H,60,70)(H,71,72)(H,75,76)/b13-11-,19-18+/t30-,31-,32-,33-,34-,36+,37-,38+,42-,45-,46-,47-,52+,53+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RVLWNQNWLCPIMQ-WHSUNVHWSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||