Showing NP-Card for Tolypocladin C (NP0019151)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:44:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:30:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019151 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tolypocladin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tolypocladin C is found in Tolypocladium. Based on a literature review very few articles have been published on (1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁷,²⁵.0¹⁸,²³]Pentacosa-17(25),18,20,22-tetraene-8,12-diol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0019151 (Tolypocladin C)
Mrv1652307042107433D
88 94 0 0 0 0 999 V2000
4.4076 0.9732 2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6666 -0.0581 1.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5472 0.3279 0.4757 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9448 1.4692 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7623 0.9520 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1245 -0.7597 -0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8253 -1.5954 0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3249 -1.6776 -1.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4837 -1.0724 -2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0388 -0.6327 -3.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3262 0.0197 -4.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9870 0.2486 -4.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 -0.1930 -2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1300 -0.1264 -2.5324 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 -0.7261 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 -1.1892 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1476 -0.8601 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 -1.8896 0.3564 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9855 -1.0375 0.9313 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3497 -1.4762 2.1739 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8460 -0.5404 2.4245 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7471 -0.6184 1.2371 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0494 -1.9916 1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0496 0.1121 1.3540 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4696 0.3338 2.6617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2981 1.3971 1.6362 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6064 1.9695 1.1542 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9894 3.0824 1.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6351 0.8683 1.2325 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0099 1.3584 0.7962 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0023 1.6684 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9228 0.1354 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4565 2.3849 1.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 -0.1403 0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0017 -0.6118 0.4311 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4055 -0.7433 -0.9484 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0781 -0.1320 -1.1486 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0839 -0.1992 -0.0459 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4931 1.2144 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0480 -1.1212 -0.2755 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3364 -2.5559 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 1.8722 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6338 0.6204 3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2869 1.2625 2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 2.4351 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2331 1.4541 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8514 1.5482 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9073 0.3745 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6048 2.0367 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6693 0.8291 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0261 -0.3648 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2161 -2.1282 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7807 -2.3859 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0561 -2.3377 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0886 -0.8185 -3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8110 0.3598 -5.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3983 0.7767 -4.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 0.3310 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9616 -1.9289 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7702 -2.9435 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3855 -0.0286 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0485 -2.5235 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0491 -1.2552 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 -1.0012 3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5037 0.4481 2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3642 -2.2917 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6184 2.1485 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4821 2.2272 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0513 3.8413 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6608 0.5482 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9805 2.1048 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9214 0.6888 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2158 2.3746 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4449 -0.6385 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9511 0.3491 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8388 -0.1950 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4301 3.2840 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 -1.6681 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1260 -0.1955 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5015 -1.8005 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2091 0.9103 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6103 -0.6736 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2902 1.9458 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0062 1.4099 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2707 1.2955 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2312 -3.2152 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 -3.0074 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3114 -2.6421 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 1 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 1 0 0 0
29 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
38 40 1 0 0 0 0
40 41 1 6 0 0 0
17 9 1 0 0 0 0
40 19 1 0 0 0 0
17 13 2 0 0 0 0
38 22 1 0 0 0 0
40 15 1 0 0 0 0
26 24 1 0 0 0 0
35 24 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
4 46 1 0 0 0 0
4 47 1 0 0 0 0
5 48 1 0 0 0 0
5 49 1 0 0 0 0
5 50 1 0 0 0 0
6 51 1 6 0 0 0
7 52 1 0 0 0 0
8 53 1 0 0 0 0
8 54 1 0 0 0 0
10 55 1 0 0 0 0
11 56 1 0 0 0 0
12 57 1 0 0 0 0
14 58 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
19 61 1 1 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
23 66 1 0 0 0 0
26 67 1 1 0 0 0
27 68 1 6 0 0 0
28 69 1 0 0 0 0
29 70 1 1 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
35 78 1 1 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
41 88 1 0 0 0 0
M END
3D MOL for NP0019151 (Tolypocladin C)
RDKit 3D
88 94 0 0 0 0 0 0 0 0999 V2000
4.4076 0.9732 2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6666 -0.0581 1.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5472 0.3279 0.4757 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9448 1.4692 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7623 0.9520 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1245 -0.7597 -0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8253 -1.5954 0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3249 -1.6776 -1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4837 -1.0724 -2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0388 -0.6327 -3.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3262 0.0197 -4.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9870 0.2486 -4.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 -0.1930 -2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1300 -0.1264 -2.5324 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 -0.7261 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 -1.1892 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1476 -0.8601 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 -1.8896 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 -1.0375 0.9313 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3497 -1.4762 2.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8460 -0.5404 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 -0.6184 1.2371 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0494 -1.9916 1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0496 0.1121 1.3540 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4696 0.3338 2.6617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2981 1.3971 1.6362 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6064 1.9695 1.1542 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9894 3.0824 1.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6351 0.8683 1.2325 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0099 1.3584 0.7962 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0023 1.6684 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9228 0.1354 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4565 2.3849 1.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 -0.1403 0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0017 -0.6118 0.4311 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4055 -0.7433 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0781 -0.1320 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0839 -0.1992 -0.0459 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4931 1.2144 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0480 -1.1212 -0.2755 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3364 -2.5559 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 1.8722 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6338 0.6204 3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2869 1.2625 2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 2.4351 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2331 1.4541 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8514 1.5482 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9073 0.3745 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6048 2.0367 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6693 0.8291 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0261 -0.3648 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2161 -2.1282 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7807 -2.3859 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0561 -2.3377 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0886 -0.8185 -3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8110 0.3598 -5.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3983 0.7767 -4.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 0.3310 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9616 -1.9289 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7702 -2.9435 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3855 -0.0286 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0485 -2.5235 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0491 -1.2552 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 -1.0012 3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5037 0.4481 2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3642 -2.2917 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6184 2.1485 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4821 2.2272 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0513 3.8413 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6608 0.5482 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9805 2.1048 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9214 0.6888 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2158 2.3746 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4449 -0.6385 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9511 0.3491 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8388 -0.1950 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4301 3.2840 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 -1.6681 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1260 -0.1955 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5015 -1.8005 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2091 0.9103 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6103 -0.6736 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2902 1.9458 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0062 1.4099 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2707 1.2955 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2312 -3.2152 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 -3.0074 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3114 -2.6421 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 1
3 4 1 0
3 5 1 0
3 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 6
22 24 1 0
24 25 1 1
25 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
30 33 1 1
29 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 1
38 40 1 0
40 41 1 6
17 9 1 0
40 19 1 0
17 13 2 0
38 22 1 0
40 15 1 0
26 24 1 0
35 24 1 0
1 42 1 0
1 43 1 0
1 44 1 0
4 45 1 0
4 46 1 0
4 47 1 0
5 48 1 0
5 49 1 0
5 50 1 0
6 51 1 6
7 52 1 0
8 53 1 0
8 54 1 0
10 55 1 0
11 56 1 0
12 57 1 0
14 58 1 0
18 59 1 0
18 60 1 0
19 61 1 1
20 62 1 0
20 63 1 0
21 64 1 0
21 65 1 0
23 66 1 0
26 67 1 1
27 68 1 6
28 69 1 0
29 70 1 1
31 71 1 0
31 72 1 0
31 73 1 0
32 74 1 0
32 75 1 0
32 76 1 0
33 77 1 0
35 78 1 1
36 79 1 0
36 80 1 0
37 81 1 0
37 82 1 0
39 83 1 0
39 84 1 0
39 85 1 0
41 86 1 0
41 87 1 0
41 88 1 0
M END
3D SDF for NP0019151 (Tolypocladin C)
Mrv1652307042107433D
88 94 0 0 0 0 999 V2000
4.4076 0.9732 2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6666 -0.0581 1.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5472 0.3279 0.4757 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9448 1.4692 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7623 0.9520 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1245 -0.7597 -0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8253 -1.5954 0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3249 -1.6776 -1.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4837 -1.0724 -2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0388 -0.6327 -3.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3262 0.0197 -4.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9870 0.2486 -4.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 -0.1930 -2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1300 -0.1264 -2.5324 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 -0.7261 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 -1.1892 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1476 -0.8601 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 -1.8896 0.3564 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9855 -1.0375 0.9313 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3497 -1.4762 2.1739 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8460 -0.5404 2.4245 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7471 -0.6184 1.2371 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0494 -1.9916 1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0496 0.1121 1.3540 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4696 0.3338 2.6617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2981 1.3971 1.6362 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6064 1.9695 1.1542 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9894 3.0824 1.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6351 0.8683 1.2325 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0099 1.3584 0.7962 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0023 1.6684 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9228 0.1354 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4565 2.3849 1.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 -0.1403 0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0017 -0.6118 0.4311 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4055 -0.7433 -0.9484 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0781 -0.1320 -1.1486 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0839 -0.1992 -0.0459 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4931 1.2144 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0480 -1.1212 -0.2755 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3364 -2.5559 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 1.8722 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6338 0.6204 3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2869 1.2625 2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 2.4351 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2331 1.4541 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8514 1.5482 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9073 0.3745 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6048 2.0367 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6693 0.8291 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0261 -0.3648 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2161 -2.1282 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7807 -2.3859 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0561 -2.3377 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0886 -0.8185 -3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8110 0.3598 -5.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3983 0.7767 -4.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 0.3310 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9616 -1.9289 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7702 -2.9435 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3855 -0.0286 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0485 -2.5235 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0491 -1.2552 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 -1.0012 3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5037 0.4481 2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3642 -2.2917 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6184 2.1485 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4821 2.2272 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0513 3.8413 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6608 0.5482 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9805 2.1048 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9214 0.6888 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2158 2.3746 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4449 -0.6385 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9511 0.3491 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8388 -0.1950 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4301 3.2840 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 -1.6681 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1260 -0.1955 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5015 -1.8005 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2091 0.9103 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6103 -0.6736 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2902 1.9458 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0062 1.4099 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2707 1.2955 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2312 -3.2152 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 -3.0074 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3114 -2.6421 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 1 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 1 0 0 0
29 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
38 40 1 0 0 0 0
40 41 1 6 0 0 0
17 9 1 0 0 0 0
40 19 1 0 0 0 0
17 13 2 0 0 0 0
38 22 1 0 0 0 0
40 15 1 0 0 0 0
26 24 1 0 0 0 0
35 24 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
4 46 1 0 0 0 0
4 47 1 0 0 0 0
5 48 1 0 0 0 0
5 49 1 0 0 0 0
5 50 1 0 0 0 0
6 51 1 6 0 0 0
7 52 1 0 0 0 0
8 53 1 0 0 0 0
8 54 1 0 0 0 0
10 55 1 0 0 0 0
11 56 1 0 0 0 0
12 57 1 0 0 0 0
14 58 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
19 61 1 1 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
23 66 1 0 0 0 0
26 67 1 1 0 0 0
27 68 1 6 0 0 0
28 69 1 0 0 0 0
29 70 1 1 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
35 78 1 1 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
41 88 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019151
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])C1=C([H])C([H])=C([H])C2=C1C1=C(N2[H])[C@@]2(C([H])([H])[H])[C@]([H])(C1([H])[H])C([H])([H])C([H])([H])[C@@]1(O[H])[C@@]34O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C33H47NO7/c1-28(2,37)26-24(36)27-33(41-27)22(40-26)12-13-30(5)31(6)18(11-14-32(30,33)38)16-19-23-17(15-21(35)29(3,4)39-7)9-8-10-20(23)34-25(19)31/h8-10,18,21-22,24,26-27,34-38H,11-16H2,1-7H3/t18-,21-,22-,24+,26-,27+,30+,31+,32-,33-/m0/s1
> <INCHI_KEY>
NFHIFZCVAFWCRC-OPZSIFNNSA-N
> <FORMULA>
C33H47NO7
> <MOLECULAR_WEIGHT>
569.739
> <EXACT_MASS>
569.335252857
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
88
> <JCHEM_AVERAGE_POLARIZABILITY>
63.33226955984836
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol
> <ALOGPS_LOGP>
3.47
> <JCHEM_LOGP>
2.8840563803333343
> <ALOGPS_LOGS>
-5.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.282781443903701
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.738564594940861
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1321415241569808
> <JCHEM_POLAR_SURFACE_AREA>
127.70000000000002
> <JCHEM_REFRACTIVITY>
153.5463
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.70e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019151 (Tolypocladin C)
RDKit 3D
88 94 0 0 0 0 0 0 0 0999 V2000
4.4076 0.9732 2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6666 -0.0581 1.4743 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5472 0.3279 0.4757 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9448 1.4692 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7623 0.9520 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1245 -0.7597 -0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8253 -1.5954 0.6129 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3249 -1.6776 -1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4837 -1.0724 -2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0388 -0.6327 -3.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3262 0.0197 -4.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9870 0.2486 -4.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 -0.1930 -2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1300 -0.1264 -2.5324 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 -0.7261 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 -1.1892 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1476 -0.8601 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 -1.8896 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 -1.0375 0.9313 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3497 -1.4762 2.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8460 -0.5404 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 -0.6184 1.2371 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0494 -1.9916 1.0970 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0496 0.1121 1.3540 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4696 0.3338 2.6617 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2981 1.3971 1.6362 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6064 1.9695 1.1542 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9894 3.0824 1.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6351 0.8683 1.2325 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0099 1.3584 0.7962 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0023 1.6684 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9228 0.1354 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4565 2.3849 1.5764 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 -0.1403 0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0017 -0.6118 0.4311 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4055 -0.7433 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0781 -0.1320 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0839 -0.1992 -0.0459 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4931 1.2144 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0480 -1.1212 -0.2755 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3364 -2.5559 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 1.8722 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6338 0.6204 3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2869 1.2625 2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 2.4351 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2331 1.4541 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8514 1.5482 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9073 0.3745 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6048 2.0367 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6693 0.8291 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0261 -0.3648 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2161 -2.1282 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7807 -2.3859 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0561 -2.3377 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0886 -0.8185 -3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8110 0.3598 -5.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3983 0.7767 -4.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 0.3310 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9616 -1.9289 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7702 -2.9435 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3855 -0.0286 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0485 -2.5235 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0491 -1.2552 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 -1.0012 3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5037 0.4481 2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3642 -2.2917 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6184 2.1485 2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4821 2.2272 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0513 3.8413 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6608 0.5482 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9805 2.1048 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9214 0.6888 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2158 2.3746 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4449 -0.6385 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9511 0.3491 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8388 -0.1950 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4301 3.2840 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0450 -1.6681 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1260 -0.1955 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5015 -1.8005 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2091 0.9103 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6103 -0.6736 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2902 1.9458 -0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0062 1.4099 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2707 1.2955 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2312 -3.2152 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 -3.0074 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3114 -2.6421 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 1 1
3 4 1 0
3 5 1 0
3 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 6
22 24 1 0
24 25 1 1
25 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
30 33 1 1
29 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 1
38 40 1 0
40 41 1 6
17 9 1 0
40 19 1 0
17 13 2 0
38 22 1 0
40 15 1 0
26 24 1 0
35 24 1 0
1 42 1 0
1 43 1 0
1 44 1 0
4 45 1 0
4 46 1 0
4 47 1 0
5 48 1 0
5 49 1 0
5 50 1 0
6 51 1 6
7 52 1 0
8 53 1 0
8 54 1 0
10 55 1 0
11 56 1 0
12 57 1 0
14 58 1 0
18 59 1 0
18 60 1 0
19 61 1 1
20 62 1 0
20 63 1 0
21 64 1 0
21 65 1 0
23 66 1 0
26 67 1 1
27 68 1 6
28 69 1 0
29 70 1 1
31 71 1 0
31 72 1 0
31 73 1 0
32 74 1 0
32 75 1 0
32 76 1 0
33 77 1 0
35 78 1 1
36 79 1 0
36 80 1 0
37 81 1 0
37 82 1 0
39 83 1 0
39 84 1 0
39 85 1 0
41 86 1 0
41 87 1 0
41 88 1 0
M END
PDB for NP0019151 (Tolypocladin C)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 4.408 0.973 2.371 0.00 0.00 C+0 HETATM 2 O UNK 0 4.667 -0.058 1.474 0.00 0.00 O+0 HETATM 3 C UNK 0 5.547 0.328 0.476 0.00 0.00 C+0 HETATM 4 C UNK 0 4.945 1.469 -0.294 0.00 0.00 C+0 HETATM 5 C UNK 0 6.762 0.952 1.240 0.00 0.00 C+0 HETATM 6 C UNK 0 6.125 -0.760 -0.319 0.00 0.00 C+0 HETATM 7 O UNK 0 6.825 -1.595 0.613 0.00 0.00 O+0 HETATM 8 C UNK 0 5.325 -1.678 -1.133 0.00 0.00 C+0 HETATM 9 C UNK 0 4.484 -1.072 -2.197 0.00 0.00 C+0 HETATM 10 C UNK 0 5.039 -0.633 -3.374 0.00 0.00 C+0 HETATM 11 C UNK 0 4.326 0.020 -4.333 0.00 0.00 C+0 HETATM 12 C UNK 0 2.987 0.249 -4.110 0.00 0.00 C+0 HETATM 13 C UNK 0 2.411 -0.193 -2.924 0.00 0.00 C+0 HETATM 14 N UNK 0 1.130 -0.126 -2.532 0.00 0.00 N+0 HETATM 15 C UNK 0 1.000 -0.726 -1.347 0.00 0.00 C+0 HETATM 16 C UNK 0 2.243 -1.189 -0.969 0.00 0.00 C+0 HETATM 17 C UNK 0 3.148 -0.860 -1.951 0.00 0.00 C+0 HETATM 18 C UNK 0 2.095 -1.890 0.356 0.00 0.00 C+0 HETATM 19 C UNK 0 0.986 -1.038 0.931 0.00 0.00 C+0 HETATM 20 C UNK 0 0.350 -1.476 2.174 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.846 -0.540 2.425 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.747 -0.618 1.237 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.049 -1.992 1.097 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.050 0.112 1.354 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.470 0.334 2.662 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.298 1.397 1.636 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.606 1.970 1.154 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.989 3.082 1.908 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.635 0.868 1.232 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.010 1.358 0.796 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.002 1.668 -0.689 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.923 0.135 0.941 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.457 2.385 1.576 0.00 0.00 O+0 HETATM 34 O UNK 0 -5.271 -0.140 0.406 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.002 -0.612 0.431 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.406 -0.743 -0.948 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.078 -0.132 -1.149 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.084 -0.199 -0.046 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.493 1.214 0.070 0.00 0.00 C+0 HETATM 40 C UNK 0 0.048 -1.121 -0.276 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.336 -2.556 -0.525 0.00 0.00 C+0 HETATM 42 H UNK 0 3.958 1.872 1.885 0.00 0.00 H+0 HETATM 43 H UNK 0 3.634 0.620 3.102 0.00 0.00 H+0 HETATM 44 H UNK 0 5.287 1.262 2.983 0.00 0.00 H+0 HETATM 45 H UNK 0 5.340 2.435 0.073 0.00 0.00 H+0 HETATM 46 H UNK 0 5.233 1.454 -1.381 0.00 0.00 H+0 HETATM 47 H UNK 0 3.851 1.548 -0.231 0.00 0.00 H+0 HETATM 48 H UNK 0 6.907 0.375 2.166 0.00 0.00 H+0 HETATM 49 H UNK 0 6.605 2.037 1.387 0.00 0.00 H+0 HETATM 50 H UNK 0 7.669 0.829 0.624 0.00 0.00 H+0 HETATM 51 H UNK 0 7.026 -0.365 -0.933 0.00 0.00 H+0 HETATM 52 H UNK 0 6.216 -2.128 1.150 0.00 0.00 H+0 HETATM 53 H UNK 0 4.781 -2.386 -0.480 0.00 0.00 H+0 HETATM 54 H UNK 0 6.056 -2.338 -1.702 0.00 0.00 H+0 HETATM 55 H UNK 0 6.089 -0.819 -3.545 0.00 0.00 H+0 HETATM 56 H UNK 0 4.811 0.360 -5.269 0.00 0.00 H+0 HETATM 57 H UNK 0 2.398 0.777 -4.862 0.00 0.00 H+0 HETATM 58 H UNK 0 0.346 0.331 -3.085 0.00 0.00 H+0 HETATM 59 H UNK 0 2.962 -1.929 0.974 0.00 0.00 H+0 HETATM 60 H UNK 0 1.770 -2.943 0.183 0.00 0.00 H+0 HETATM 61 H UNK 0 1.385 -0.029 1.051 0.00 0.00 H+0 HETATM 62 H UNK 0 0.049 -2.523 2.262 0.00 0.00 H+0 HETATM 63 H UNK 0 1.049 -1.255 3.022 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.382 -1.001 3.283 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.504 0.448 2.720 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.364 -2.292 2.006 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.618 2.148 2.067 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.482 2.227 0.080 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.051 3.841 1.275 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.661 0.548 2.309 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.981 2.105 -0.964 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.921 0.689 -1.208 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.216 2.375 -0.989 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.445 -0.639 0.296 0.00 0.00 H+0 HETATM 75 H UNK 0 -8.951 0.349 0.667 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.839 -0.195 1.983 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.430 3.284 1.129 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.045 -1.668 0.841 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.126 -0.196 -1.636 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.502 -1.801 -1.334 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.209 0.910 -1.565 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.610 -0.674 -2.028 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.290 1.946 -0.191 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.006 1.410 1.019 0.00 0.00 H+0 HETATM 85 H UNK 0 0.271 1.296 -0.739 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.231 -3.215 0.359 0.00 0.00 H+0 HETATM 87 H UNK 0 0.383 -3.007 -1.274 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.311 -2.642 -0.998 0.00 0.00 H+0 CONECT 1 2 42 43 44 CONECT 2 1 3 CONECT 3 2 4 5 6 CONECT 4 3 45 46 47 CONECT 5 3 48 49 50 CONECT 6 3 7 8 51 CONECT 7 6 52 CONECT 8 6 9 53 54 CONECT 9 8 10 17 CONECT 10 9 11 55 CONECT 11 10 12 56 CONECT 12 11 13 57 CONECT 13 12 14 17 CONECT 14 13 15 58 CONECT 15 14 16 40 CONECT 16 15 17 18 CONECT 17 16 9 13 CONECT 18 16 19 59 60 CONECT 19 18 20 40 61 CONECT 20 19 21 62 63 CONECT 21 20 22 64 65 CONECT 22 21 23 24 38 CONECT 23 22 66 CONECT 24 22 25 26 35 CONECT 25 24 26 CONECT 26 25 27 24 67 CONECT 27 26 28 29 68 CONECT 28 27 69 CONECT 29 27 30 34 70 CONECT 30 29 31 32 33 CONECT 31 30 71 72 73 CONECT 32 30 74 75 76 CONECT 33 30 77 CONECT 34 29 35 CONECT 35 34 36 24 78 CONECT 36 35 37 79 80 CONECT 37 36 38 81 82 CONECT 38 37 39 40 22 CONECT 39 38 83 84 85 CONECT 40 38 41 19 15 CONECT 41 40 86 87 88 CONECT 42 1 CONECT 43 1 CONECT 44 1 CONECT 45 4 CONECT 46 4 CONECT 47 4 CONECT 48 5 CONECT 49 5 CONECT 50 5 CONECT 51 6 CONECT 52 7 CONECT 53 8 CONECT 54 8 CONECT 55 10 CONECT 56 11 CONECT 57 12 CONECT 58 14 CONECT 59 18 CONECT 60 18 CONECT 61 19 CONECT 62 20 CONECT 63 20 CONECT 64 21 CONECT 65 21 CONECT 66 23 CONECT 67 26 CONECT 68 27 CONECT 69 28 CONECT 70 29 CONECT 71 31 CONECT 72 31 CONECT 73 31 CONECT 74 32 CONECT 75 32 CONECT 76 32 CONECT 77 33 CONECT 78 35 CONECT 79 36 CONECT 80 36 CONECT 81 37 CONECT 82 37 CONECT 83 39 CONECT 84 39 CONECT 85 39 CONECT 86 41 CONECT 87 41 CONECT 88 41 MASTER 0 0 0 0 0 0 0 0 88 0 188 0 END SMILES for NP0019151 (Tolypocladin C)[H]O[C@@]([H])(C([H])([H])C1=C([H])C([H])=C([H])C2=C1C1=C(N2[H])[C@@]2(C([H])([H])[H])[C@]([H])(C1([H])[H])C([H])([H])C([H])([H])[C@@]1(O[H])[C@@]34O[C@]3([H])[C@]([H])(O[H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0019151 (Tolypocladin C)InChI=1S/C33H47NO7/c1-28(2,37)26-24(36)27-33(41-27)22(40-26)12-13-30(5)31(6)18(11-14-32(30,33)38)16-19-23-17(15-21(35)29(3,4)39-7)9-8-10-20(23)34-25(19)31/h8-10,18,21-22,24,26-27,34-38H,11-16H2,1-7H3/t18-,21-,22-,24+,26-,27+,30+,31+,32-,33-/m0/s1 3D Structure for NP0019151 (Tolypocladin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C33H47NO7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 569.7390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 569.33525 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,5S,7S,8R,9R,11S,12S,15S)-19-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{17,25}.0^{18,23}]pentacosa-17(25),18(23),19,21-tetraene-8,12-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(C)(C)[C@@H](O)CC1=C2C(NC3=C2C[C@@H]2CC[C@@]4(O)[C@@]56O[C@@H]5[C@H](O)[C@H](O[C@H]6CC[C@]4(C)[C@@]32C)C(C)(C)O)=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C33H47NO7/c1-28(2,37)26-24(36)27-33(41-27)22(40-26)12-13-30(5)31(6)18(11-14-32(30,33)38)16-19-23-17(15-21(35)29(3,4)39-7)9-8-10-20(23)34-25(19)31/h8-10,18,21-22,24,26-27,34-38H,11-16H2,1-7H3/t18-,21-,22-,24+,26-,27+,30+,31+,32-,33-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NFHIFZCVAFWCRC-OPZSIFNNSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA025017 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 145720791 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
