Showing NP-Card for Ansaseomycin A (NP0019633)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 05:07:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 20:25:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019633 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ansaseomycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ansaseomycin A is found in Streptomyces. Based on a literature review very few articles have been published on Ansaseomycin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019633 (Ansaseomycin A)
NP0019633
Mrv2104 05272322573D
76 80 0 0 0 0 999 V2000
-5.8455 0.9177 2.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 0.7177 2.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9868 -0.5622 2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6158 -1.5921 2.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 -0.7818 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2011 0.3140 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7611 1.5809 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9382 1.7872 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5108 3.0276 1.6474 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0793 2.6784 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2442 3.8191 0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3874 2.3049 -1.2226 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4813 2.3304 -2.1818 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.6973 3.6395 -2.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6975 3.9945 -3.2258 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5236 4.5139 -2.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5265 3.4306 -1.8234 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6936 3.6481 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4325 2.5475 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9783 1.2172 -1.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8362 -0.0198 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6410 -0.4596 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9622 0.2804 1.1627 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4516 0.6556 1.3541 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0168 1.5240 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6372 1.3647 2.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1573 -1.8968 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 -2.3216 0.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9456 -2.8339 -1.3159 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2692 -3.5719 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8064 -3.8252 -1.0013 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7700 -4.8267 -2.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 -3.2206 -1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4705 -3.3301 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8680 -2.7548 -0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8728 -3.8468 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2796 -2.1735 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3372 -2.8554 2.3217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5731 0.9777 -1.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8538 0.2550 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0569 -0.4050 0.8513 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8647 0.3010 3.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6993 0.6529 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9656 1.9531 3.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9599 -2.3082 2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8692 3.7089 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2935 1.7209 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 5.1831 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1687 5.0990 -3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1452 3.0968 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9908 4.6386 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3773 2.6506 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1010 1.3698 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6470 -0.6945 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 -0.3536 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3418 1.1725 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0508 -0.2620 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5396 2.5074 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8954 1.0491 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0898 1.6881 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 1.5959 2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0742 2.3037 2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2929 0.7313 3.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7434 -2.2886 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2181 -4.1541 -2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0964 -2.8601 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5184 -4.2578 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 -4.3315 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 -5.5148 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1431 -2.7123 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1976 -3.8655 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9291 -1.9771 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8923 -3.4454 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6571 -4.2583 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -4.6744 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9024 0.2866 -1.9043 H 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
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 6 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 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
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 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
24 26 1 0 0 0 0
22 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
20 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
8 2 1 0 0 0 0
17 12 1 0 0 0 0
37 5 1 0 0 0 0
40 6 1 0 0 0 0
39 12 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
1 44 1 0 0 0 0
4 45 1 0 0 0 0
9 46 1 0 0 0 0
13 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 6 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 6 0 0 0
21 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
29 64 1 6 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 1 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
35 72 1 6 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
39 76 1 6 0 0 0
M END
3D SDF for NP0019633 (Ansaseomycin A)
NP0019633
Mrv2104 05272322573D
76 80 0 0 0 0 999 V2000
-5.8455 0.9177 2.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5635 0.7177 2.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9868 -0.5622 2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6158 -1.5921 2.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 -0.7818 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2011 0.3140 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7611 1.5809 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9382 1.7872 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5108 3.0276 1.6474 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0793 2.6784 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2442 3.8191 0.5425 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3874 2.3049 -1.2226 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4813 2.3304 -2.1818 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.6973 3.6395 -2.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6975 3.9945 -3.2258 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5236 4.5139 -2.2152 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5265 3.4306 -1.8234 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6936 3.6481 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4325 2.5475 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9783 1.2172 -1.3209 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8362 -0.0198 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6410 -0.4596 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9622 0.2804 1.1627 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4516 0.6556 1.3541 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0168 1.5240 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6372 1.3647 2.6988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1573 -1.8968 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 -2.3216 0.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9456 -2.8339 -1.3159 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2692 -3.5719 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8064 -3.8252 -1.0013 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7700 -4.8267 -2.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 -3.2206 -1.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4705 -3.3301 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8680 -2.7548 -0.0671 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8728 -3.8468 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2796 -2.1735 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3372 -2.8554 2.3217 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5731 0.9777 -1.1147 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8538 0.2550 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0569 -0.4050 0.8513 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8647 0.3010 3.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6993 0.6529 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9656 1.9531 3.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9599 -2.3082 2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8692 3.7089 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2935 1.7209 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8049 5.1831 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1687 5.0990 -3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1452 3.0968 -2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9908 4.6386 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3773 2.6506 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1010 1.3698 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6470 -0.6945 -1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 -0.3536 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3418 1.1725 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0508 -0.2620 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5396 2.5074 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8954 1.0491 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0898 1.6881 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 1.5959 2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0742 2.3037 2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2929 0.7313 3.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7434 -2.2886 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2181 -4.1541 -2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0964 -2.8601 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5184 -4.2578 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 -4.3315 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 -5.5148 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1431 -2.7123 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1976 -3.8655 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9291 -1.9771 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8923 -3.4454 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6571 -4.2583 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -4.6744 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9024 0.2866 -1.9043 H 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
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 6 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 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
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 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
24 26 1 0 0 0 0
22 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
20 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
8 2 1 0 0 0 0
17 12 1 0 0 0 0
37 5 1 0 0 0 0
40 6 1 0 0 0 0
39 12 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
1 44 1 0 0 0 0
4 45 1 0 0 0 0
9 46 1 0 0 0 0
13 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 6 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 6 0 0 0
21 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
29 64 1 6 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 1 0 0 0
32 69 1 0 0 0 0
33 70 1 0 0 0 0
34 71 1 0 0 0 0
35 72 1 6 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
39 76 1 6 0 0 0
M END
> <DATABASE_ID>
NP0019633
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C3=C(C(O[H])=C1C([H])([H])[H])C(=O)[C@@]([H])(\C([H])=C([H])\[C@@]([H])(O[H])[C@@]([H])(C(=O)\C(=C([H])\[C@]1([H])C([H])=C([H])[C@]4([H])C([H])([H])C(=O)N([H])[C@@]4(C2=O)[C@]1([H])C3=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1/C32H35NO8/c1-13(2)10-18-11-17-7-8-19-12-21(35)33-32(19)25(17)30(40)22-23(28(38)16(5)29(39)24(22)31(32)41)26(36)14(3)6-9-20(34)15(4)27(18)37/h6-9,11,13-15,17,19-20,25,34,38-39H,10,12H2,1-5H3,(H,33,35)/b9-6+,18-11+/t14-,15+,17+,19-,20-,25+,32-/s2
> <INCHI_KEY>
YOHNPDDBVKZQEA-IADALRJRNA-N
> <FORMULA>
C32H35NO8
> <MOLECULAR_WEIGHT>
561.631
> <EXACT_MASS>
561.236267091
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
59.41788619046612
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,5S,8S,9E,12S,13R,14E,16R,25R)-13,19,21-trihydroxy-12,16,20-trimethyl-10-(2-methylpropyl)-2-azapentacyclo[20.3.1.0^{1,5}.0^{8,25}.0^{18,23}]hexacosa-6,9,14,18(23),19,21-hexaene-3,11,17,24,26-pentone
> <JCHEM_LOGP>
4.513467369333332
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.093262929659625
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.9018815239036275
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5530466639457567
> <JCHEM_POLAR_SURFACE_AREA>
158.07
> <JCHEM_REFRACTIVITY>
154.62779999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,8S,9E,12S,13R,14E,16R,25R)-13,19,21-trihydroxy-12,16,20-trimethyl-10-(2-methylpropyl)-2-azapentacyclo[20.3.1.0^{1,5}.0^{8,25}.0^{18,23}]hexacosa-6,9,14,18(23),19,21-hexaene-3,11,17,24,26-pentone
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0019633 (Ansaseomycin A)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND MOLECULE: NP0019633 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 -5.846 0.918 2.978 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.564 0.718 2.214 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.987 -0.562 2.114 0.00 0.00 C+0 HETATM 4 O UNK 0 -4.616 -1.592 2.769 0.00 0.00 O+0 HETATM 5 C UNK 0 -2.810 -0.782 1.377 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.201 0.314 0.756 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.761 1.581 0.830 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.938 1.787 1.556 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.511 3.028 1.647 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.079 2.678 0.120 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.244 3.819 0.543 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.387 2.305 -1.223 0.00 0.00 C+0 HETATM 13 N UNK 0 -2.481 2.330 -2.182 0.00 0.00 N+0 HETATM 14 C UNK 0 -2.697 3.640 -2.629 0.00 0.00 C+0 HETATM 15 O UNK 0 -3.697 3.994 -3.226 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.524 4.514 -2.215 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.527 3.431 -1.823 0.00 0.00 C+0 HETATM 18 C UNK 0 0.694 3.648 -0.994 0.00 0.00 C+0 HETATM 19 C UNK 0 1.433 2.547 -0.747 0.00 0.00 C+0 HETATM 20 C UNK 0 0.978 1.217 -1.321 0.00 0.00 C+0 HETATM 21 C UNK 0 1.836 -0.020 -1.118 0.00 0.00 C+0 HETATM 22 C UNK 0 2.641 -0.460 -0.125 0.00 0.00 C+0 HETATM 23 C UNK 0 2.962 0.280 1.163 0.00 0.00 C+0 HETATM 24 C UNK 0 4.452 0.656 1.354 0.00 0.00 C+0 HETATM 25 C UNK 0 5.017 1.524 0.230 0.00 0.00 C+0 HETATM 26 C UNK 0 4.637 1.365 2.699 0.00 0.00 C+0 HETATM 27 C UNK 0 3.157 -1.897 -0.126 0.00 0.00 C+0 HETATM 28 O UNK 0 3.740 -2.322 0.877 0.00 0.00 O+0 HETATM 29 C UNK 0 2.946 -2.834 -1.316 0.00 0.00 C+0 HETATM 30 C UNK 0 4.269 -3.572 -1.580 0.00 0.00 C+0 HETATM 31 C UNK 0 1.806 -3.825 -1.001 0.00 0.00 C+0 HETATM 32 O UNK 0 1.770 -4.827 -2.022 0.00 0.00 O+0 HETATM 33 C UNK 0 0.426 -3.221 -1.012 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.471 -3.330 -0.014 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.868 -2.755 -0.067 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.873 -3.847 -0.439 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.280 -2.174 1.296 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.337 -2.855 2.322 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.573 0.978 -1.115 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.854 0.255 0.203 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.057 -0.405 0.851 0.00 0.00 O+0 HETATM 42 H UNK 0 -5.865 0.301 3.883 0.00 0.00 H+0 HETATM 43 H UNK 0 -6.699 0.653 2.347 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.966 1.953 3.312 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.960 -2.308 2.932 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.869 3.709 1.346 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.293 1.721 -2.199 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.805 5.183 -1.400 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.169 5.099 -3.068 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.145 3.097 -2.806 0.00 0.00 H+0 HETATM 51 H UNK 0 0.991 4.639 -0.665 0.00 0.00 H+0 HETATM 52 H UNK 0 2.377 2.651 -0.232 0.00 0.00 H+0 HETATM 53 H UNK 0 1.101 1.370 -2.408 0.00 0.00 H+0 HETATM 54 H UNK 0 1.647 -0.695 -1.949 0.00 0.00 H+0 HETATM 55 H UNK 0 2.652 -0.354 2.006 0.00 0.00 H+0 HETATM 56 H UNK 0 2.342 1.173 1.275 0.00 0.00 H+0 HETATM 57 H UNK 0 5.051 -0.262 1.388 0.00 0.00 H+0 HETATM 58 H UNK 0 4.540 2.507 0.201 0.00 0.00 H+0 HETATM 59 H UNK 0 4.895 1.049 -0.749 0.00 0.00 H+0 HETATM 60 H UNK 0 6.090 1.688 0.380 0.00 0.00 H+0 HETATM 61 H UNK 0 5.693 1.596 2.875 0.00 0.00 H+0 HETATM 62 H UNK 0 4.074 2.304 2.734 0.00 0.00 H+0 HETATM 63 H UNK 0 4.293 0.731 3.523 0.00 0.00 H+0 HETATM 64 H UNK 0 2.743 -2.289 -2.240 0.00 0.00 H+0 HETATM 65 H UNK 0 4.218 -4.154 -2.506 0.00 0.00 H+0 HETATM 66 H UNK 0 5.096 -2.860 -1.681 0.00 0.00 H+0 HETATM 67 H UNK 0 4.518 -4.258 -0.763 0.00 0.00 H+0 HETATM 68 H UNK 0 2.004 -4.332 -0.048 0.00 0.00 H+0 HETATM 69 H UNK 0 1.157 -5.515 -1.709 0.00 0.00 H+0 HETATM 70 H UNK 0 0.143 -2.712 -1.931 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.198 -3.865 0.897 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.929 -1.977 -0.835 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.892 -3.445 -0.455 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.657 -4.258 -1.431 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.858 -4.674 0.280 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.902 0.287 -1.904 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 1 3 8 CONECT 3 2 4 5 CONECT 4 3 45 CONECT 5 3 6 37 CONECT 6 5 7 40 CONECT 7 6 8 10 CONECT 8 7 9 2 CONECT 9 8 46 CONECT 10 7 11 12 CONECT 11 10 CONECT 12 10 13 17 39 CONECT 13 12 14 47 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 48 49 CONECT 17 16 18 12 50 CONECT 18 17 19 51 CONECT 19 18 20 52 CONECT 20 19 21 39 53 CONECT 21 20 22 54 CONECT 22 21 23 27 CONECT 23 22 24 55 56 CONECT 24 23 25 26 57 CONECT 25 24 58 59 60 CONECT 26 24 61 62 63 CONECT 27 22 28 29 CONECT 28 27 CONECT 29 27 30 31 64 CONECT 30 29 65 66 67 CONECT 31 29 32 33 68 CONECT 32 31 69 CONECT 33 31 34 70 CONECT 34 33 35 71 CONECT 35 34 36 37 72 CONECT 36 35 73 74 75 CONECT 37 35 38 5 CONECT 38 37 CONECT 39 20 40 12 76 CONECT 40 39 41 6 CONECT 41 40 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 4 CONECT 46 9 CONECT 47 13 CONECT 48 16 CONECT 49 16 CONECT 50 17 CONECT 51 18 CONECT 52 19 CONECT 53 20 CONECT 54 21 CONECT 55 23 CONECT 56 23 CONECT 57 24 CONECT 58 25 CONECT 59 25 CONECT 60 25 CONECT 61 26 CONECT 62 26 CONECT 63 26 CONECT 64 29 CONECT 65 30 CONECT 66 30 CONECT 67 30 CONECT 68 31 CONECT 69 32 CONECT 70 33 CONECT 71 34 CONECT 72 35 CONECT 73 36 CONECT 74 36 CONECT 75 36 CONECT 76 39 MASTER 0 0 0 0 0 0 0 0 76 0 160 0 END SMILES for NP0019633 (Ansaseomycin A)[H]OC1=C2C3=C(C(O[H])=C1C([H])([H])[H])C(=O)[C@@]([H])(\C([H])=C([H])\[C@@]([H])(O[H])[C@@]([H])(C(=O)\C(=C([H])\[C@]1([H])C([H])=C([H])[C@]4([H])C([H])([H])C(=O)N([H])[C@@]4(C2=O)[C@]1([H])C3=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0019633 (Ansaseomycin A)InChI=1/C32H35NO8/c1-13(2)10-18-11-17-7-8-19-12-21(35)33-32(19)25(17)30(40)22-23(28(38)16(5)29(39)24(22)31(32)41)26(36)14(3)6-9-20(34)15(4)27(18)37/h6-9,11,13-15,17,19-20,25,34,38-39H,10,12H2,1-5H3,(H,33,35)/b9-6+,18-11+/t14-,15+,17+,19-,20-,25+,32-/s2 3D Structure for NP0019633 (Ansaseomycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C32H35NO8 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 561.6310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 561.23627 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,5S,8S,9E,12S,13R,14E,16R,25R)-13,19,21-trihydroxy-12,16,20-trimethyl-10-(2-methylpropyl)-2-azapentacyclo[20.3.1.0^{1,5}.0^{8,25}.0^{18,23}]hexacosa-6,9,14,18(23),19,21-hexaene-3,11,17,24,26-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,5S,8S,9E,12S,13R,14E,16R,25R)-13,19,21-trihydroxy-12,16,20-trimethyl-10-(2-methylpropyl)-2-azapentacyclo[20.3.1.0^{1,5}.0^{8,25}.0^{18,23}]hexacosa-6,9,14,18(23),19,21-hexaene-3,11,17,24,26-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C2C3=C(C(O[H])=C1C([H])([H])[H])C(=O)[C@@]([H])(\C([H])=C([H])\[C@@]([H])(O[H])[C@@]([H])(C(=O)\C(=C([H])\[C@]1([H])C([H])=C([H])[C@]4([H])C([H])([H])C(=O)N([H])[C@@]4(C2=O)[C@]1([H])C3=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C32H35NO8/c1-13(2)10-18-11-17-7-8-19-12-21(35)33-32(19)25(17)30(40)22-23(28(38)16(5)29(39)24(22)31(32)41)26(36)14(3)6-9-20(34)15(4)27(18)37/h6-9,11,13-15,17,19-20,25,34,38-39H,10,12H2,1-5H3,(H,33,35)/b9-6+,18-11+/t14-,15+,17+,19-,20-,25+,32-/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YOHNPDDBVKZQEA-IADALRJRNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA026783 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
