Showing NP-Card for Silviatine D (NP0332404)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-01-23 00:12:33 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-03 04:19:04 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332404 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/1623 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Silviatine D | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332404 (Silviatine D)
Mrv2104 01232400122D
113117 0 0 1 0 999 V2000
0.3560 1.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 1.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1480 2.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 2.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3415 2.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5074 1.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2705 0.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0239 -0.2540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3646 0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7712 0.8510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6255 0.8903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4360 1.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7566 1.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4651 2.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7358 3.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4000 4.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 4.9431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0815 5.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6389 4.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3908 3.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4505 4.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0652 3.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 4.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8420 5.0011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 3.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9640 0.0488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9016 2.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 1.7916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2245 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 3.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2323 2.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9095 3.7692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4134 4.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0826 5.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4085 0.3725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1713 -0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7222 -0.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6563 0.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7881 -1.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 -1.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6408 -2.2612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2185 -2.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6293 -1.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8026 0.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6291 -0.6520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9217 -1.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1725 -1.3095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0475 -2.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3543 -2.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3177 -2.9453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8688 -2.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3781 -1.5318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0032 -1.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5255 -0.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5496 -1.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3470 -0.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9303 -1.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7362 -1.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5916 -1.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1126 -1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8191 -2.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9271 -1.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4480 -2.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8851 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 0.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6996 -0.3864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9932 0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7642 0.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2867 1.1556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2221 0.6781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2206 -1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0351 -0.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5432 -2.4677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 0.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 0.2005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7609 0.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6669 1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9532 0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1660 0.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6369 -0.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5621 0.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5394 1.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6860 0.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0419 0.1273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7303 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4951 0.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8022 1.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 1.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0478 2.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7942 2.5437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9794 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7371 2.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3497 2.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2270 1.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2517 3.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3848 3.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0837 3.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0745 3.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8415 4.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7705 4.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3076 3.6752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8829 2.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
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3 5 1 0 0 0 0
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8 7 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 1 0 0 0
11 10 1 0 0 0 0
11 12 1 6 0 0 0
11 13 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
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16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
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55 57 1 0 0 0 0
57 58 1 1 0 0 0
58 59 1 0 0 0 0
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58 61 1 0 0 0 0
57 62 1 6 0 0 0
57 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
63 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 2 0 0 0 0
72 73 1 0 0 0 0
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74 75 1 0 0 0 0
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76 77 1 0 0 0 0
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77 79 1 0 0 0 0
77 80 1 0 0 0 0
76 81 1 0 0 0 0
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68 83 2 0 0 0 0
66 84 1 0 0 0 0
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109110 1 0 0 0 0
109111 1 0 0 0 0
109112 1 0 0 0 0
99113 2 0 0 0 0
M END
3D SDF for NP0332404 (Silviatine D)
Mrv2104 01232400122D
113117 0 0 1 0 999 V2000
0.3560 1.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 1.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1480 2.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 2.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3415 2.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5074 1.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2705 0.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0239 -0.2540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3646 0.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7712 0.8510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6255 0.8903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4360 1.0444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7566 1.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4651 2.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7358 3.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4000 4.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1610 4.9431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0815 5.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6389 4.3062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3908 3.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4505 4.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0652 3.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 4.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8420 5.0011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 3.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9640 0.0488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1806 1.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0504 1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0827 2.3508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9016 2.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3977 1.7916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2245 3.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0434 3.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 3.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2323 2.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9095 3.7692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4134 4.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2458 3.9324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1713 -0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7881 -1.5098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 -1.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2185 -2.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6293 -1.5263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8026 0.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6291 -0.6520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.5496 -1.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9303 -1.2025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7362 -1.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5916 -1.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1126 -1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8191 -2.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9271 -1.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4480 -2.4368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8851 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 0.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6996 -0.3864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9932 0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7642 0.0911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2867 1.1556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2221 0.6781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2206 -1.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0351 -0.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5432 -2.4677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 0.0169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 0.2005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7609 0.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6669 1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9532 0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1660 0.0665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6369 -0.4486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5621 0.8701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5394 1.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6860 0.0617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0419 0.1273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7303 0.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4951 0.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8022 1.6003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4525 1.2315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0478 2.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7942 2.5437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9794 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7371 2.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3497 2.5010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2270 1.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2517 3.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3848 3.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0837 3.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0745 3.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8415 4.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7705 4.7462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3076 3.6752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8829 2.8949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 2 0 0 0 0
72 73 1 0 0 0 0
69 74 2 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
77 80 1 0 0 0 0
76 81 1 0 0 0 0
72 81 1 0 0 0 0
81 82 2 0 0 0 0
68 83 2 0 0 0 0
66 84 1 0 0 0 0
85 66 1 0 0 0 0
85 86 1 1 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
88 91 1 0 0 0 0
87 92 2 0 0 0 0
85 93 1 6 0 0 0
94 85 1 0 0 0 0
55 94 1 0 0 0 0
94 11 1 0 0 0 0
94 95 1 1 0 0 0
95 96 1 0 0 0 0
95 97 1 0 0 0 0
95 98 1 0 0 0 0
98 99 1 0 0 0 0
100 99 1 1 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
101104 1 0 0 0 0
100105 1 6 0 0 0
100106 1 0 0 0 0
106107 1 0 0 0 0
106108 1 0 0 0 0
106109 1 0 0 0 0
109110 1 0 0 0 0
109111 1 0 0 0 0
109112 1 0 0 0 0
99113 2 0 0 0 0
M END
> <DATABASE_ID>
NP0332404
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C1=C([H])C(=C([H])N(C1=O)C([H])([H])[H])C(=O)OC1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]23OC(C([H])([H])[H])(C([H])([H])[H])C([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])N(C(=O)C([H])=C2[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3(C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C42H54N2O15/c1-12-22(4)37(50)53-20-41-33(54-24(6)45)28(56-38(51)26-13-15-29(47)43(10)18-26)17-23(5)42(41)34(55-25(7)46)31(40(8,9)59-42)32(35(41)58-36(49)21(2)3)57-39(52)27-14-16-30(48)44(11)19-27/h13-16,18-19,21-23,28,31-35H,12,17,20H2,1-11H3/t22-,23-,28?,31?,32-,33+,34-,35-,41+,42-/m1/s1
> <INCHI_KEY>
VKILZIVFMPURPQ-JIIDOJBKSA-N
> <FORMULA>
C42H54N2O15
> <MOLECULAR_WEIGHT>
826.893
> <EXACT_MASS>
826.352419047
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
113
> <JCHEM_AVERAGE_POLARIZABILITY>
85.47696053346097
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,5R,6S,7S,8R,12R)-5,12-bis(acetyloxy)-2,10,10-trimethyl-4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyloxy)-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-7-[(2-methylpropanoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate
> <JCHEM_LOGP>
3.138170180999999
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0423762881760585
> <JCHEM_POLAR_SURFACE_AREA>
207.64999999999995
> <JCHEM_REFRACTIVITY>
205.4634000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,6S,7S,8R,12R)-5,12-bis(acetyloxy)-2,10,10-trimethyl-4-(1-methyl-6-oxopyridine-3-carbonyloxy)-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-7-[(2-methylpropanoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxopyridine-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332404 (Silviatine D)HEADER PROTEIN 23-JAN-24 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-JAN-24 0 HETATM 1 O UNK 0 0.665 2.757 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 2.151 2.630 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.143 4.214 0.000 0.00 0.00 C+0 HETATM 4 H UNK 0 1.453 5.591 0.000 0.00 0.00 H+0 HETATM 5 H UNK 0 0.638 4.538 0.000 0.00 0.00 H+0 HETATM 6 H UNK 0 0.947 3.243 0.000 0.00 0.00 H+0 HETATM 7 O UNK 0 2.372 0.935 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 1.911 -0.474 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.681 0.158 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.439 1.588 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 3.034 1.662 0.000 0.00 0.00 C+0 HETATM 12 H UNK 0 4.547 1.950 0.000 0.00 0.00 H+0 HETATM 13 O UNK 0 3.279 3.630 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 2.735 5.506 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.240 7.135 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.613 8.633 0.000 0.00 0.00 C+0 HETATM 17 H UNK 0 4.034 9.227 0.000 0.00 0.00 H+0 HETATM 18 H UNK 0 2.019 10.053 0.000 0.00 0.00 H+0 HETATM 19 H UNK 0 1.193 8.038 0.000 0.00 0.00 H+0 HETATM 20 H UNK 0 4.463 6.199 0.000 0.00 0.00 H+0 HETATM 21 C UNK 0 4.574 7.980 0.000 0.00 0.00 C+0 HETATM 22 H UNK 0 5.722 6.953 0.000 0.00 0.00 H+0 HETATM 23 H UNK 0 6.091 8.245 0.000 0.00 0.00 H+0 HETATM 24 H UNK 0 5.305 9.335 0.000 0.00 0.00 H+0 HETATM 25 O UNK 0 1.641 6.671 0.000 0.00 0.00 O+0 HETATM 26 H UNK 0 1.800 0.091 0.000 0.00 0.00 H+0 HETATM 27 O UNK 0 -0.337 2.023 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.961 2.640 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.021 4.388 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.550 4.575 0.000 0.00 0.00 C+0 HETATM 31 H UNK 0 -4.476 3.344 0.000 0.00 0.00 H+0 HETATM 32 C UNK 0 -4.152 5.992 0.000 0.00 0.00 C+0 HETATM 33 H UNK 0 -5.681 6.179 0.000 0.00 0.00 H+0 HETATM 34 C UNK 0 -1.095 5.619 0.000 0.00 0.00 C+0 HETATM 35 H UNK 0 0.434 5.432 0.000 0.00 0.00 H+0 HETATM 36 N UNK 0 -1.698 7.036 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 -0.772 8.266 0.000 0.00 0.00 C+0 HETATM 38 H UNK 0 0.459 7.340 0.000 0.00 0.00 H+0 HETATM 39 H UNK 0 0.154 9.497 0.000 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.002 9.192 0.000 0.00 0.00 H+0 HETATM 41 C UNK 0 -3.226 7.223 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.829 8.640 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -3.238 1.593 0.000 0.00 0.00 O+0 HETATM 44 H UNK 0 -0.763 0.695 0.000 0.00 0.00 H+0 HETATM 45 C UNK 0 0.320 -1.417 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.348 -1.283 0.000 0.00 0.00 C+0 HETATM 47 H UNK 0 -1.225 0.252 0.000 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.883 -1.160 0.000 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.471 -2.818 0.000 0.00 0.00 H+0 HETATM 50 C UNK 0 -0.363 -2.926 0.000 0.00 0.00 C+0 HETATM 51 H UNK 0 -1.196 -4.221 0.000 0.00 0.00 H+0 HETATM 52 H UNK 0 0.408 -4.259 0.000 0.00 0.00 H+0 HETATM 53 H UNK 0 1.175 -2.849 0.000 0.00 0.00 H+0 HETATM 54 H UNK 0 3.365 0.035 0.000 0.00 0.00 H+0 HETATM 55 C UNK 0 3.041 -1.217 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 1.721 -2.253 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 4.055 -2.444 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 3.822 -4.043 0.000 0.00 0.00 C+0 HETATM 59 H UNK 0 2.528 -4.878 0.000 0.00 0.00 H+0 HETATM 60 H UNK 0 4.326 -5.498 0.000 0.00 0.00 H+0 HETATM 61 H UNK 0 5.355 -3.898 0.000 0.00 0.00 H+0 HETATM 62 H UNK 0 2.572 -2.859 0.000 0.00 0.00 H+0 HETATM 63 C UNK 0 5.606 -2.302 0.000 0.00 0.00 C+0 HETATM 64 H UNK 0 4.714 -1.046 0.000 0.00 0.00 H+0 HETATM 65 H UNK 0 6.626 -3.456 0.000 0.00 0.00 H+0 HETATM 66 C UNK 0 6.248 -0.893 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 7.337 -2.245 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 8.841 -2.985 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 10.438 -2.406 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 11.410 -3.600 0.000 0.00 0.00 C+0 HETATM 71 H UNK 0 10.862 -5.039 0.000 0.00 0.00 H+0 HETATM 72 C UNK 0 12.931 -3.355 0.000 0.00 0.00 C+0 HETATM 73 H UNK 0 13.903 -4.549 0.000 0.00 0.00 H+0 HETATM 74 C UNK 0 10.986 -0.966 0.000 0.00 0.00 C+0 HETATM 75 H UNK 0 10.013 0.228 0.000 0.00 0.00 H+0 HETATM 76 N UNK 0 12.506 -0.721 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 13.054 0.718 0.000 0.00 0.00 C+0 HETATM 78 H UNK 0 14.493 0.170 0.000 0.00 0.00 H+0 HETATM 79 H UNK 0 13.602 2.157 0.000 0.00 0.00 H+0 HETATM 80 H UNK 0 11.615 1.266 0.000 0.00 0.00 H+0 HETATM 81 C UNK 0 13.478 -1.915 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 14.999 -1.670 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 8.481 -4.606 0.000 0.00 0.00 O+0 HETATM 84 H UNK 0 7.479 0.032 0.000 0.00 0.00 H+0 HETATM 85 C UNK 0 5.363 0.374 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 7.020 1.565 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 8.712 2.065 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 9.246 0.585 0.000 0.00 0.00 C+0 HETATM 89 H UNK 0 7.777 0.124 0.000 0.00 0.00 H+0 HETATM 90 H UNK 0 8.656 -0.837 0.000 0.00 0.00 H+0 HETATM 91 H UNK 0 10.383 1.624 0.000 0.00 0.00 H+0 HETATM 92 O UNK 0 10.340 2.978 0.000 0.00 0.00 O+0 HETATM 93 H UNK 0 6.881 0.115 0.000 0.00 0.00 H+0 HETATM 94 C UNK 0 3.812 0.238 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 5.097 1.453 0.000 0.00 0.00 C+0 HETATM 96 H UNK 0 6.524 0.876 0.000 0.00 0.00 H+0 HETATM 97 H UNK 0 5.231 2.987 0.000 0.00 0.00 H+0 HETATM 98 O UNK 0 6.445 2.299 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 7.556 3.796 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 8.949 4.748 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 9.295 3.292 0.000 0.00 0.00 C+0 HETATM 102 H UNK 0 10.709 3.902 0.000 0.00 0.00 H+0 HETATM 103 H UNK 0 9.986 4.669 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 7.890 2.661 0.000 0.00 0.00 H+0 HETATM 105 H UNK 0 7.937 5.908 0.000 0.00 0.00 H+0 HETATM 106 C UNK 0 10.052 5.967 0.000 0.00 0.00 C+0 HETATM 107 H UNK 0 11.550 5.612 0.000 0.00 0.00 H+0 HETATM 108 H UNK 0 11.356 6.785 0.000 0.00 0.00 H+0 HETATM 109 C UNK 0 9.472 7.428 0.000 0.00 0.00 C+0 HETATM 110 H UNK 0 10.904 7.995 0.000 0.00 0.00 H+0 HETATM 111 H UNK 0 8.905 8.860 0.000 0.00 0.00 H+0 HETATM 112 H UNK 0 8.041 6.860 0.000 0.00 0.00 H+0 HETATM 113 O UNK 0 7.248 5.404 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 5 6 CONECT 4 3 CONECT 5 3 CONECT 6 3 CONECT 7 2 8 CONECT 8 7 9 54 55 CONECT 9 8 10 44 45 CONECT 10 9 11 26 27 CONECT 11 10 12 13 94 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 25 CONECT 15 14 16 20 21 CONECT 16 15 17 18 19 CONECT 17 16 CONECT 18 16 CONECT 19 16 CONECT 20 15 CONECT 21 15 22 23 24 CONECT 22 21 CONECT 23 21 CONECT 24 21 CONECT 25 14 CONECT 26 10 CONECT 27 10 28 CONECT 28 27 29 43 CONECT 29 28 30 34 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 41 CONECT 33 32 CONECT 34 29 35 36 CONECT 35 34 CONECT 36 34 37 41 CONECT 37 36 38 39 40 CONECT 38 37 CONECT 39 37 CONECT 40 37 CONECT 41 36 32 42 CONECT 42 41 CONECT 43 28 CONECT 44 9 CONECT 45 9 46 50 56 CONECT 46 45 47 48 49 CONECT 47 46 CONECT 48 46 CONECT 49 46 CONECT 50 45 51 52 53 CONECT 51 50 CONECT 52 50 CONECT 53 50 CONECT 54 8 CONECT 55 8 56 57 94 CONECT 56 55 45 CONECT 57 55 58 62 63 CONECT 58 57 59 60 61 CONECT 59 58 CONECT 60 58 CONECT 61 58 CONECT 62 57 CONECT 63 57 64 65 66 CONECT 64 63 CONECT 65 63 CONECT 66 63 67 84 85 CONECT 67 66 68 CONECT 68 67 69 83 CONECT 69 68 70 74 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 81 CONECT 73 72 CONECT 74 69 75 76 CONECT 75 74 CONECT 76 74 77 81 CONECT 77 76 78 79 80 CONECT 78 77 CONECT 79 77 CONECT 80 77 CONECT 81 76 72 82 CONECT 82 81 CONECT 83 68 CONECT 84 66 CONECT 85 66 86 93 94 CONECT 86 85 87 CONECT 87 86 88 92 CONECT 88 87 89 90 91 CONECT 89 88 CONECT 90 88 CONECT 91 88 CONECT 92 87 CONECT 93 85 CONECT 94 85 55 11 95 CONECT 95 94 96 97 98 CONECT 96 95 CONECT 97 95 CONECT 98 95 99 CONECT 99 98 100 113 CONECT 100 99 101 105 106 CONECT 101 100 102 103 104 CONECT 102 101 CONECT 103 101 CONECT 104 101 CONECT 105 100 CONECT 106 100 107 108 109 CONECT 107 106 CONECT 108 106 CONECT 109 106 110 111 112 CONECT 110 109 CONECT 111 109 CONECT 112 109 CONECT 113 99 MASTER 0 0 0 0 0 0 0 0 113 0 234 0 END SMILES for NP0332404 (Silviatine D)[H]C1=C([H])C(=C([H])N(C1=O)C([H])([H])[H])C(=O)OC1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]23OC(C([H])([H])[H])(C([H])([H])[H])C([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])N(C(=O)C([H])=C2[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3(C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H] INCHI for NP0332404 (Silviatine D)InChI=1S/C42H54N2O15/c1-12-22(4)37(50)53-20-41-33(54-24(6)45)28(56-38(51)26-13-15-29(47)43(10)18-26)17-23(5)42(41)34(55-25(7)46)31(40(8,9)59-42)32(35(41)58-36(49)21(2)3)57-39(52)27-14-16-30(48)44(11)19-27/h13-16,18-19,21-23,28,31-35H,12,17,20H2,1-11H3/t22-,23-,28?,31?,32-,33+,34-,35-,41+,42-/m1/s1 3D Structure for NP0332404 (Silviatine D) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H54N2O15 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 826.8930 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 826.35242 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,5R,6S,7S,8R,12R)-5,12-bis(acetyloxy)-2,10,10-trimethyl-4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyloxy)-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-7-[(2-methylpropanoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,5R,6S,7S,8R,12R)-5,12-bis(acetyloxy)-2,10,10-trimethyl-4-(1-methyl-6-oxopyridine-3-carbonyloxy)-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-7-[(2-methylpropanoyl)oxy]-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxopyridine-3-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C1=C([H])C(=C([H])N(C1=O)C([H])([H])[H])C(=O)OC1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]23OC(C([H])([H])[H])(C([H])([H])[H])C([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])N(C(=O)C([H])=C2[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3(C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H54N2O15/c1-12-22(4)37(50)53-20-41-33(54-24(6)45)28(56-38(51)26-13-15-29(47)43(10)18-26)17-23(5)42(41)34(55-25(7)46)31(40(8,9)59-42)32(35(41)58-36(49)21(2)3)57-39(52)27-14-16-30(48)44(11)19-27/h13-16,18-19,21-23,28,31-35H,12,17,20H2,1-11H3/t22-,23-,28?,31?,32-,33+,34-,35-,41+,42-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VKILZIVFMPURPQ-JIIDOJBKSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
