Showing NP-Card for Homoyessotoxin (NP0338336)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 14:57:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 14:57:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0338336 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Homoyessotoxin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0338336 (Homoyessotoxin)
Mrv2104 05262317302D
79 89 0 0 0 0 999 V2000
-3.0409 10.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5868 10.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1107 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 6.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1247 8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0367 7.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0135 1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2628 1.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9454 4.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2229 10.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6901 8.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9064 9.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7718 8.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4797 1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6959 2.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0894 7.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0463 8.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2976 1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9227 2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5007 9.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4943 5.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8713 4.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9712 4.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2606 6.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9011 4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3605 5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6320 6.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3445 3.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0883 9.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8247 2.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 6.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9529 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5003 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1476 4.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6949 4.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3422 4.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8896 5.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5369 5.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 6.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3124 5.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0842 6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2177 3.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0831 4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1071 3.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6905 3.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7315 6.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 5.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7161 3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5816 3.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7635 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6793 7.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 7.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2789 7.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7991 2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2156 2.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4470 4.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 3.3622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 7.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6815 9.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6540 8.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1288 10.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3181 5.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6976 6.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4605 5.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1013 9.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7766 3.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0659 5.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1659 4.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6788 4.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0355 3.8054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 5.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4974 7.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 3.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4552 7.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6289 4.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5552 6.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5616 2.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8914 9.6461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.0078 5.8142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10 1 2 0 0 0 0
12 10 1 0 0 0 0
16 11 1 0 0 0 0
17 13 2 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
20 11 1 0 0 0 0
29 2 2 0 0 0 0
29 12 1 0 0 0 0
29 13 1 0 0 0 0
30 3 1 0 0 0 0
30 14 1 0 0 0 0
31 4 2 0 0 0 0
31 21 1 0 0 0 0
32 15 1 0 0 0 0
33 22 1 0 0 0 0
33 32 1 0 0 0 0
34 23 1 0 0 0 0
35 22 1 0 0 0 0
35 34 1 0 0 0 0
36 23 1 0 0 0 0
37 24 1 0 0 0 0
37 36 1 0 0 0 0
38 26 1 0 0 0 0
39 27 1 0 0 0 0
40 21 1 0 0 0 0
40 39 1 0 0 0 0
41 24 1 0 0 0 0
41 38 1 0 0 0 0
42 25 1 0 0 0 0
43 25 1 0 0 0 0
44 28 1 0 0 0 0
45 28 1 0 0 0 0
46 26 1 0 0 0 0
47 27 1 0 0 0 0
48 30 1 0 0 0 0
48 42 1 0 0 0 0
49 43 1 0 0 0 0
50 49 1 0 0 0 0
51 31 1 0 0 0 0
52 5 1 0 0 0 0
52 17 1 0 0 0 0
52 51 1 0 0 0 0
53 6 1 0 0 0 0
53 16 1 0 0 0 0
53 46 1 0 0 0 0
54 7 1 0 0 0 0
54 18 1 0 0 0 0
54 45 1 0 0 0 0
55 8 1 0 0 0 0
55 19 1 0 0 0 0
55 44 1 0 0 0 0
56 9 1 0 0 0 0
56 47 1 0 0 0 0
56 50 1 0 0 0 0
57 50 1 0 0 0 0
58 52 1 0 0 0 0
65 20 1 0 0 0 0
66 32 1 0 0 0 0
66 34 1 0 0 0 0
67 35 1 0 0 0 0
67 37 1 0 0 0 0
68 36 1 0 0 0 0
68 38 1 0 0 0 0
69 33 1 0 0 0 0
69 44 1 0 0 0 0
70 42 1 0 0 0 0
70 45 1 0 0 0 0
71 43 1 0 0 0 0
71 47 1 0 0 0 0
72 39 1 0 0 0 0
72 51 1 0 0 0 0
73 48 1 0 0 0 0
73 49 1 0 0 0 0
74 41 1 0 0 0 0
74 53 1 0 0 0 0
75 40 1 0 0 0 0
75 56 1 0 0 0 0
76 46 1 0 0 0 0
77 54 1 0 0 0 0
77 55 1 0 0 0 0
78 59 1 0 0 0 0
78 60 2 0 0 0 0
78 61 2 0 0 0 0
78 65 1 0 0 0 0
79 62 1 0 0 0 0
79 63 2 0 0 0 0
79 64 2 0 0 0 0
79 76 1 0 0 0 0
M END
3D SDF for NP0338336 (Homoyessotoxin)
Mrv2104 05262317302D
79 89 0 0 0 0 999 V2000
-3.0409 10.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5868 10.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1107 1.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6402 6.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1247 8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0367 7.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0135 1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2628 1.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9454 4.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2229 10.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6901 8.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9064 9.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7718 8.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4797 1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6959 2.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0894 7.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0463 8.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2976 1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9227 2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5007 9.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4943 5.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8713 4.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9712 4.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2606 6.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9011 4.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3605 5.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6320 6.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3445 3.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0883 9.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8247 2.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1778 6.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9529 3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5003 4.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1476 4.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6949 4.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3422 4.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8896 5.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5369 5.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8139 6.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3124 5.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0842 6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2177 3.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0831 4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1071 3.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6905 3.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7315 6.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9485 5.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7161 3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5816 3.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7635 4.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6793 7.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 7.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2789 7.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7991 2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2156 2.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4470 4.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 3.3622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3991 7.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6815 9.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6540 8.8560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1288 10.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3181 5.3615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6976 6.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4605 5.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1013 9.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7766 3.3679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0659 5.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1659 4.9359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6788 4.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0355 3.8054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 5.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4974 7.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 3.1486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4552 7.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6289 4.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5552 6.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5616 2.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8914 9.6461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.0078 5.8142 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10 1 2 0 0 0 0
12 10 1 0 0 0 0
16 11 1 0 0 0 0
17 13 2 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
20 11 1 0 0 0 0
29 2 2 0 0 0 0
29 12 1 0 0 0 0
29 13 1 0 0 0 0
30 3 1 0 0 0 0
30 14 1 0 0 0 0
31 4 2 0 0 0 0
31 21 1 0 0 0 0
32 15 1 0 0 0 0
33 22 1 0 0 0 0
33 32 1 0 0 0 0
34 23 1 0 0 0 0
35 22 1 0 0 0 0
35 34 1 0 0 0 0
36 23 1 0 0 0 0
37 24 1 0 0 0 0
37 36 1 0 0 0 0
38 26 1 0 0 0 0
39 27 1 0 0 0 0
40 21 1 0 0 0 0
40 39 1 0 0 0 0
41 24 1 0 0 0 0
41 38 1 0 0 0 0
42 25 1 0 0 0 0
43 25 1 0 0 0 0
44 28 1 0 0 0 0
45 28 1 0 0 0 0
46 26 1 0 0 0 0
47 27 1 0 0 0 0
48 30 1 0 0 0 0
48 42 1 0 0 0 0
49 43 1 0 0 0 0
50 49 1 0 0 0 0
51 31 1 0 0 0 0
52 5 1 0 0 0 0
52 17 1 0 0 0 0
52 51 1 0 0 0 0
53 6 1 0 0 0 0
53 16 1 0 0 0 0
53 46 1 0 0 0 0
54 7 1 0 0 0 0
54 18 1 0 0 0 0
54 45 1 0 0 0 0
55 8 1 0 0 0 0
55 19 1 0 0 0 0
55 44 1 0 0 0 0
56 9 1 0 0 0 0
56 47 1 0 0 0 0
56 50 1 0 0 0 0
57 50 1 0 0 0 0
58 52 1 0 0 0 0
65 20 1 0 0 0 0
66 32 1 0 0 0 0
66 34 1 0 0 0 0
67 35 1 0 0 0 0
67 37 1 0 0 0 0
68 36 1 0 0 0 0
68 38 1 0 0 0 0
69 33 1 0 0 0 0
69 44 1 0 0 0 0
70 42 1 0 0 0 0
70 45 1 0 0 0 0
71 43 1 0 0 0 0
71 47 1 0 0 0 0
72 39 1 0 0 0 0
72 51 1 0 0 0 0
73 48 1 0 0 0 0
73 49 1 0 0 0 0
74 41 1 0 0 0 0
74 53 1 0 0 0 0
75 40 1 0 0 0 0
75 56 1 0 0 0 0
76 46 1 0 0 0 0
77 54 1 0 0 0 0
77 55 1 0 0 0 0
78 59 1 0 0 0 0
78 60 2 0 0 0 0
78 61 2 0 0 0 0
78 65 1 0 0 0 0
79 62 1 0 0 0 0
79 63 2 0 0 0 0
79 64 2 0 0 0 0
79 76 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338336
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C
> <INCHI_IDENTIFIER>
InChI=1/C56H84O21S2/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b17-13+
> <INCHI_KEY>
RVOXLHZDVJPIKK-GHRIWEEINA-N
> <FORMULA>
C56H84O21S2
> <MOLECULAR_WEIGHT>
1157.39
> <EXACT_MASS>
1156.494652073
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
122.95767109182914
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl}oxidanesulfonic acid
> <JCHEM_LOGP>
0.14737176388474238
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
-1.5857538203332346
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.249938420849893
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4145921454763273
> <JCHEM_POLAR_SURFACE_AREA>
269.1899999999999
> <JCHEM_REFRACTIVITY>
280.2391999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
{34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl}oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0338336 (Homoyessotoxin)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 -5.676 19.674 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.095 19.075 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.673 3.380 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.195 12.363 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.099 15.400 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 28.069 13.949 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.092 3.154 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 15.424 3.454 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.631 7.698 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.149 19.474 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 27.422 15.895 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.559 18.052 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.441 16.431 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.229 3.215 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 18.099 4.735 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 26.300 14.839 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.086 16.231 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 11.756 3.418 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 16.656 4.198 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 27.068 17.394 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.923 10.742 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 18.426 8.862 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 22.346 7.750 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 22.886 11.789 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.149 8.323 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 26.806 10.677 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 4.913 11.566 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 13.710 7.106 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.031 17.853 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.006 4.151 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.332 12.164 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 18.579 6.199 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 17.734 7.486 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 20.809 7.662 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 19.964 8.950 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 23.039 9.126 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 22.194 10.413 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 25.269 10.589 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 3.386 11.765 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 2.450 10.543 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 24.424 11.877 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 9.740 6.901 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 7.622 8.522 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 15.133 6.518 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 12.489 6.167 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 27.499 12.053 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 5.504 10.144 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.803 5.678 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 6.686 7.299 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 5.159 7.499 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.268 13.387 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 0.677 14.809 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 26.654 13.340 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 12.692 4.641 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 15.336 4.991 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 4.568 8.921 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 4.222 6.276 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -0.745 14.218 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 31.139 17.563 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 29.221 16.531 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 30.107 19.481 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 28.594 10.008 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 31.169 11.698 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 30.726 9.566 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 28.189 18.449 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 20.116 6.287 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 20.656 10.325 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 24.576 9.214 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 16.200 7.628 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 11.266 7.103 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 7.031 9.944 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 2.795 13.187 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 7.276 5.877 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 25.116 13.252 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 3.041 9.120 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 29.036 12.141 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 14.115 4.053 0.000 0.00 0.00 O+0 HETATM 78 S UNK 0 29.664 18.006 0.000 0.00 0.00 S+0 HETATM 79 S UNK 0 29.881 10.853 0.000 0.00 0.00 S+0 CONECT 1 10 CONECT 2 29 CONECT 3 30 CONECT 4 31 CONECT 5 52 CONECT 6 53 CONECT 7 54 CONECT 8 55 CONECT 9 56 CONECT 10 1 12 CONECT 11 16 20 CONECT 12 10 29 CONECT 13 17 29 CONECT 14 18 30 CONECT 15 19 32 CONECT 16 11 53 CONECT 17 13 52 CONECT 18 14 54 CONECT 19 15 55 CONECT 20 11 65 CONECT 21 31 40 CONECT 22 33 35 CONECT 23 34 36 CONECT 24 37 41 CONECT 25 42 43 CONECT 26 38 46 CONECT 27 39 47 CONECT 28 44 45 CONECT 29 2 12 13 CONECT 30 3 14 48 CONECT 31 4 21 51 CONECT 32 15 33 66 CONECT 33 22 32 69 CONECT 34 23 35 66 CONECT 35 22 34 67 CONECT 36 23 37 68 CONECT 37 24 36 67 CONECT 38 26 41 68 CONECT 39 27 40 72 CONECT 40 21 39 75 CONECT 41 24 38 74 CONECT 42 25 48 70 CONECT 43 25 49 71 CONECT 44 28 55 69 CONECT 45 28 54 70 CONECT 46 26 53 76 CONECT 47 27 56 71 CONECT 48 30 42 73 CONECT 49 43 50 73 CONECT 50 49 56 57 CONECT 51 31 52 72 CONECT 52 5 17 51 58 CONECT 53 6 16 46 74 CONECT 54 7 18 45 77 CONECT 55 8 19 44 77 CONECT 56 9 47 50 75 CONECT 57 50 CONECT 58 52 CONECT 59 78 CONECT 60 78 CONECT 61 78 CONECT 62 79 CONECT 63 79 CONECT 64 79 CONECT 65 20 78 CONECT 66 32 34 CONECT 67 35 37 CONECT 68 36 38 CONECT 69 33 44 CONECT 70 42 45 CONECT 71 43 47 CONECT 72 39 51 CONECT 73 48 49 CONECT 74 41 53 CONECT 75 40 56 CONECT 76 46 79 CONECT 77 54 55 CONECT 78 59 60 61 65 CONECT 79 62 63 64 76 MASTER 0 0 0 0 0 0 0 0 79 0 178 0 END SMILES for NP0338336 (Homoyessotoxin)CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C INCHI for NP0338336 (Homoyessotoxin)InChI=1/C56H84O21S2/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b17-13+ 3D Structure for NP0338336 (Homoyessotoxin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H84O21S2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1157.3900 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1156.49465 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl}oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {34-hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[3-(sulfooxy)propyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl}oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1CCC2(C)OC3(C)CCC4OC5CC6OC7CC(OS(O)(=O)=O)C(C)(CCCOS(O)(=O)=O)OC7CC6OC5CC4OC3CC2OC2CC3OC4CC5OC(C(=C)CC5OC4(C)C(O)C3OC12)C(C)(O)\C=C\C(=C)CC=C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C56H84O21S2/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/b17-13+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RVOXLHZDVJPIKK-GHRIWEEINA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
