Showing NP-Card for Tolypocladin H (NP0019156)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:44:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:30:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019156 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tolypocladin H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tolypocladin H is found in Tolypocladium. Based on a literature review very few articles have been published on Tolypocladin H. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0019156 (Tolypocladin H)
Mrv1652307042107433D
93 99 0 0 0 0 999 V2000
10.0768 2.3624 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6270 2.0589 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6526 3.1818 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2421 0.7972 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7901 0.4157 0.5617 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4257 -0.4508 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3618 -0.7887 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9754 -1.5960 -2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6552 -2.0539 -2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7243 -1.7117 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4305 -1.9931 -1.5511 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9843 -1.4026 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 -0.7105 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1082 -0.9082 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5219 -0.0275 1.3890 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0930 0.1769 0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1342 0.6464 1.9746 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1984 0.7928 1.2144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5515 -0.5986 0.6780 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4186 -1.4242 1.8235 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 -0.6439 0.1095 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7146 -1.7767 0.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1376 -0.3332 0.6956 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4023 -0.2882 -0.1215 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9475 0.9598 -0.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0092 0.9001 -1.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1115 1.8384 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9561 2.9649 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5990 3.4081 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1265 3.8391 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4893 -0.3762 -1.3683 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6866 -1.1090 -0.2008 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0121 -2.5357 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8253 -0.5708 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4241 -1.1502 0.6355 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5861 -0.6259 1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8537 -0.9355 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 -0.1709 -2.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 -2.2212 -1.7303 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0340 -2.4566 -0.7761 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5031 -1.1140 -0.2986 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6796 -0.2299 -1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7979 -1.2080 0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8406 -2.2557 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5053 2.0260 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6425 1.8317 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2896 3.4429 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9085 3.1072 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0990 3.2149 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1787 4.1572 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9838 0.0071 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5967 -0.1040 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2124 1.3514 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3941 -0.4210 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6805 -1.8864 -3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3231 -2.6895 -3.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8499 -2.6054 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9975 0.9557 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6619 -0.7301 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 0.8910 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4528 1.6349 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9446 0.0116 2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9522 1.0332 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 1.5445 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9452 -0.9744 2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2606 0.0073 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 -0.7499 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5992 1.2601 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1041 1.5417 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3404 2.7694 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 3.2749 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6464 4.4615 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0865 3.2742 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1860 4.6473 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0167 4.2221 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4709 -2.6148 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0836 -3.1722 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6382 -3.0328 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5727 0.3801 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7446 -0.5061 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0271 -1.3499 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 -2.1640 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3897 0.3390 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9756 -3.0109 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 -2.2820 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 -3.0876 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4828 -3.0082 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 -0.7216 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1721 0.7303 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7727 -0.0051 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8556 -2.7551 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 -3.0952 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 -1.8261 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 3 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 3 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
26 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
21 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 1 1 0 0 0
14 6 1 0 0 0 0
43 16 1 0 0 0 0
14 10 2 0 0 0 0
41 19 1 0 0 0 0
43 12 1 0 0 0 0
23 21 1 0 0 0 0
35 24 1 0 0 0 0
1 45 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
3 48 1 0 0 0 0
3 49 1 0 0 0 0
3 50 1 0 0 0 0
4 51 1 0 0 0 0
5 52 1 0 0 0 0
5 53 1 0 0 0 0
7 54 1 0 0 0 0
8 55 1 0 0 0 0
9 56 1 0 0 0 0
11 57 1 0 0 0 0
15 58 1 0 0 0 0
15 59 1 0 0 0 0
16 60 1 6 0 0 0
17 61 1 0 0 0 0
17 62 1 0 0 0 0
18 63 1 0 0 0 0
18 64 1 0 0 0 0
20 65 1 0 0 0 0
23 66 1 1 0 0 0
24 67 1 6 0 0 0
26 68 1 6 0 0 0
27 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 1 0 0 0
36 83 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
42 90 1 0 0 0 0
44 91 1 0 0 0 0
44 92 1 0 0 0 0
44 93 1 0 0 0 0
M END
3D MOL for NP0019156 (Tolypocladin H)
RDKit 3D
93 99 0 0 0 0 0 0 0 0999 V2000
10.0768 2.3624 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6270 2.0589 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6526 3.1818 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2421 0.7972 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7901 0.4157 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4257 -0.4508 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3618 -0.7887 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9754 -1.5960 -2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6552 -2.0539 -2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7243 -1.7117 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4305 -1.9931 -1.5511 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9843 -1.4026 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 -0.7105 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1082 -0.9082 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5219 -0.0275 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 0.1769 0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1342 0.6464 1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1984 0.7928 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5515 -0.5986 0.6780 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4186 -1.4242 1.8235 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 -0.6439 0.1095 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7146 -1.7767 0.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1376 -0.3332 0.6956 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4023 -0.2882 -0.1215 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9475 0.9598 -0.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0092 0.9001 -1.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1115 1.8384 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9561 2.9649 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5990 3.4081 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1265 3.8391 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4893 -0.3762 -1.3683 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6866 -1.1090 -0.2008 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0121 -2.5357 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8253 -0.5708 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4241 -1.1502 0.6355 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5861 -0.6259 1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8537 -0.9355 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 -0.1709 -2.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 -2.2212 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0340 -2.4566 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5031 -1.1140 -0.2986 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6796 -0.2299 -1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7979 -1.2080 0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8406 -2.2557 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5053 2.0260 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6425 1.8317 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2896 3.4429 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9085 3.1072 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0990 3.2149 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1787 4.1572 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9838 0.0071 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5967 -0.1040 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2124 1.3514 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3941 -0.4210 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6805 -1.8864 -3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3231 -2.6895 -3.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8499 -2.6054 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9975 0.9557 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6619 -0.7301 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 0.8910 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4528 1.6349 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9446 0.0116 2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9522 1.0332 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 1.5445 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9452 -0.9744 2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2606 0.0073 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 -0.7499 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5992 1.2601 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1041 1.5417 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3404 2.7694 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 3.2749 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6464 4.4615 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0865 3.2742 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1860 4.6473 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0167 4.2221 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4709 -2.6148 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0836 -3.1722 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6382 -3.0328 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5727 0.3801 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7446 -0.5061 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0271 -1.3499 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 -2.1640 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3897 0.3390 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9756 -3.0109 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 -2.2820 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 -3.0876 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4828 -3.0082 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 -0.7216 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1721 0.7303 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7727 -0.0051 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8556 -2.7551 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 -3.0952 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 -1.8261 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 1
19 21 1 0
21 22 1 1
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 3
28 29 1 0
28 30 1 0
26 31 1 0
31 32 1 0
32 33 1 6
32 34 1 0
32 35 1 0
35 36 1 0
21 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 6
41 43 1 0
43 44 1 1
14 6 1 0
43 16 1 0
14 10 2 0
41 19 1 0
43 12 1 0
23 21 1 0
35 24 1 0
1 45 1 0
1 46 1 0
1 47 1 0
3 48 1 0
3 49 1 0
3 50 1 0
4 51 1 0
5 52 1 0
5 53 1 0
7 54 1 0
8 55 1 0
9 56 1 0
11 57 1 0
15 58 1 0
15 59 1 0
16 60 1 6
17 61 1 0
17 62 1 0
18 63 1 0
18 64 1 0
20 65 1 0
23 66 1 1
24 67 1 6
26 68 1 6
27 69 1 0
29 70 1 0
29 71 1 0
29 72 1 0
30 73 1 0
30 74 1 0
30 75 1 0
33 76 1 0
33 77 1 0
33 78 1 0
34 79 1 0
34 80 1 0
34 81 1 0
35 82 1 1
36 83 1 0
39 84 1 0
39 85 1 0
40 86 1 0
40 87 1 0
42 88 1 0
42 89 1 0
42 90 1 0
44 91 1 0
44 92 1 0
44 93 1 0
M END
3D SDF for NP0019156 (Tolypocladin H)
Mrv1652307042107433D
93 99 0 0 0 0 999 V2000
10.0768 2.3624 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6270 2.0589 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6526 3.1818 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2421 0.7972 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7901 0.4157 0.5617 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4257 -0.4508 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3618 -0.7887 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9754 -1.5960 -2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6552 -2.0539 -2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7243 -1.7117 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4305 -1.9931 -1.5511 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9843 -1.4026 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 -0.7105 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1082 -0.9082 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5219 -0.0275 1.3890 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0930 0.1769 0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1342 0.6464 1.9746 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1984 0.7928 1.2144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5515 -0.5986 0.6780 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4186 -1.4242 1.8235 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 -0.6439 0.1095 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7146 -1.7767 0.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1376 -0.3332 0.6956 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4023 -0.2882 -0.1215 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9475 0.9598 -0.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0092 0.9001 -1.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1115 1.8384 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9561 2.9649 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5990 3.4081 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1265 3.8391 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4893 -0.3762 -1.3683 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6866 -1.1090 -0.2008 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0121 -2.5357 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8253 -0.5708 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4241 -1.1502 0.6355 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5861 -0.6259 1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8537 -0.9355 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 -0.1709 -2.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 -2.2212 -1.7303 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0340 -2.4566 -0.7761 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5031 -1.1140 -0.2986 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6796 -0.2299 -1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7979 -1.2080 0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8406 -2.2557 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5053 2.0260 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6425 1.8317 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2896 3.4429 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9085 3.1072 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0990 3.2149 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1787 4.1572 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9838 0.0071 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5967 -0.1040 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2124 1.3514 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3941 -0.4210 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6805 -1.8864 -3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3231 -2.6895 -3.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8499 -2.6054 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9975 0.9557 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6619 -0.7301 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 0.8910 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4528 1.6349 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9446 0.0116 2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9522 1.0332 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 1.5445 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9452 -0.9744 2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2606 0.0073 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 -0.7499 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5992 1.2601 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1041 1.5417 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3404 2.7694 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 3.2749 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6464 4.4615 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0865 3.2742 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1860 4.6473 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0167 4.2221 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4709 -2.6148 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0836 -3.1722 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6382 -3.0328 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5727 0.3801 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7446 -0.5061 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0271 -1.3499 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 -2.1640 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3897 0.3390 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9756 -3.0109 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 -2.2820 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 -3.0876 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4828 -3.0082 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 -0.7216 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1721 0.7303 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7727 -0.0051 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8556 -2.7551 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 -3.0952 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 -1.8261 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 3 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 3 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
26 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
21 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 1 1 0 0 0
14 6 1 0 0 0 0
43 16 1 0 0 0 0
14 10 2 0 0 0 0
41 19 1 0 0 0 0
43 12 1 0 0 0 0
23 21 1 0 0 0 0
35 24 1 0 0 0 0
1 45 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
3 48 1 0 0 0 0
3 49 1 0 0 0 0
3 50 1 0 0 0 0
4 51 1 0 0 0 0
5 52 1 0 0 0 0
5 53 1 0 0 0 0
7 54 1 0 0 0 0
8 55 1 0 0 0 0
9 56 1 0 0 0 0
11 57 1 0 0 0 0
15 58 1 0 0 0 0
15 59 1 0 0 0 0
16 60 1 6 0 0 0
17 61 1 0 0 0 0
17 62 1 0 0 0 0
18 63 1 0 0 0 0
18 64 1 0 0 0 0
20 65 1 0 0 0 0
23 66 1 1 0 0 0
24 67 1 6 0 0 0
26 68 1 6 0 0 0
27 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
35 82 1 1 0 0 0
36 83 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
42 90 1 0 0 0 0
44 91 1 0 0 0 0
44 92 1 0 0 0 0
44 93 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019156
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])[C@@]([H])(O[C@@]([H])(OC1(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[C@@]11C(=O)C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3(C4=C(C5=C(N4[H])C([H])=C([H])C([H])=C5C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C37H49NO6/c1-20(2)12-13-22-10-9-11-25-28(22)24-19-23-14-17-36(41)34(7,35(23,8)30(24)38-25)16-15-26(39)37(36)32(44-37)29-31(40)33(5,6)43-27(42-29)18-21(3)4/h9-12,18,23,27,29,31-32,38,40-41H,13-17,19H2,1-8H3/t23-,27-,29+,31+,32+,34+,35+,36-,37-/m0/s1
> <INCHI_KEY>
QZBRONWINVVXQI-FOQDWJSNSA-N
> <FORMULA>
C37H49NO6
> <MOLECULAR_WEIGHT>
603.8
> <EXACT_MASS>
603.355988302
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
93
> <JCHEM_AVERAGE_POLARIZABILITY>
70.36701047751924
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1'S,2S,3R,12'S,15'S,20'R)-15'-hydroxy-3-[(2S,4R,5R)-5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosane]-2'(10'),4'(9'),5',7'-tetraen-17'-one
> <ALOGPS_LOGP>
5.20
> <JCHEM_LOGP>
6.585045044666664
> <ALOGPS_LOGS>
-6.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.320612467740524
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.714080850773652
> <JCHEM_PKA_STRONGEST_BASIC>
-3.646755968420756
> <JCHEM_POLAR_SURFACE_AREA>
104.31
> <JCHEM_REFRACTIVITY>
170.52450000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.94e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,3R,12'S,15'S,20'R)-15'-hydroxy-3-[(2S,4R,5R)-5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosane]-2'(10'),4'(9'),5',7'-tetraen-17'-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019156 (Tolypocladin H)
RDKit 3D
93 99 0 0 0 0 0 0 0 0999 V2000
10.0768 2.3624 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6270 2.0589 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6526 3.1818 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2421 0.7972 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7901 0.4157 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4257 -0.4508 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3618 -0.7887 -1.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9754 -1.5960 -2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6552 -2.0539 -2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7243 -1.7117 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4305 -1.9931 -1.5511 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9843 -1.4026 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 -0.7105 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1082 -0.9082 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5219 -0.0275 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 0.1769 0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1342 0.6464 1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1984 0.7928 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5515 -0.5986 0.6780 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4186 -1.4242 1.8235 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 -0.6439 0.1095 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7146 -1.7767 0.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1376 -0.3332 0.6956 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4023 -0.2882 -0.1215 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9475 0.9598 -0.2459 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0092 0.9001 -1.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1115 1.8384 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9561 2.9649 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5990 3.4081 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1265 3.8391 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4893 -0.3762 -1.3683 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6866 -1.1090 -0.2008 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0121 -2.5357 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8253 -0.5708 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4241 -1.1502 0.6355 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5861 -0.6259 1.8946 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8537 -0.9355 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3131 -0.1709 -2.1913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 -2.2212 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0340 -2.4566 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5031 -1.1140 -0.2986 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6796 -0.2299 -1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7979 -1.2080 0.4235 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8406 -2.2557 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5053 2.0260 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6425 1.8317 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2896 3.4429 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9085 3.1072 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0990 3.2149 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1787 4.1572 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9838 0.0071 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5967 -0.1040 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2124 1.3514 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3941 -0.4210 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6805 -1.8864 -3.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3231 -2.6895 -3.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8499 -2.6054 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9975 0.9557 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6619 -0.7301 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 0.8910 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4528 1.6349 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9446 0.0116 2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9522 1.0332 1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1424 1.5445 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9452 -0.9744 2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2606 0.0073 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3016 -0.7499 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5992 1.2601 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1041 1.5417 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3404 2.7694 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8608 3.2749 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6464 4.4615 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0865 3.2742 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1860 4.6473 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0167 4.2221 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4709 -2.6148 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0836 -3.1722 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6382 -3.0328 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5727 0.3801 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7446 -0.5061 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0271 -1.3499 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0019 -2.1640 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3897 0.3390 1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9756 -3.0109 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9033 -2.2820 -2.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7101 -3.0876 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4828 -3.0082 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 -0.7216 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1721 0.7303 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7727 -0.0051 -1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8556 -2.7551 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 -3.0952 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 -1.8261 2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 1
19 21 1 0
21 22 1 1
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 3
28 29 1 0
28 30 1 0
26 31 1 0
31 32 1 0
32 33 1 6
32 34 1 0
32 35 1 0
35 36 1 0
21 37 1 0
37 38 2 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 6
41 43 1 0
43 44 1 1
14 6 1 0
43 16 1 0
14 10 2 0
41 19 1 0
43 12 1 0
23 21 1 0
35 24 1 0
1 45 1 0
1 46 1 0
1 47 1 0
3 48 1 0
3 49 1 0
3 50 1 0
4 51 1 0
5 52 1 0
5 53 1 0
7 54 1 0
8 55 1 0
9 56 1 0
11 57 1 0
15 58 1 0
15 59 1 0
16 60 1 6
17 61 1 0
17 62 1 0
18 63 1 0
18 64 1 0
20 65 1 0
23 66 1 1
24 67 1 6
26 68 1 6
27 69 1 0
29 70 1 0
29 71 1 0
29 72 1 0
30 73 1 0
30 74 1 0
30 75 1 0
33 76 1 0
33 77 1 0
33 78 1 0
34 79 1 0
34 80 1 0
34 81 1 0
35 82 1 1
36 83 1 0
39 84 1 0
39 85 1 0
40 86 1 0
40 87 1 0
42 88 1 0
42 89 1 0
42 90 1 0
44 91 1 0
44 92 1 0
44 93 1 0
M END
PDB for NP0019156 (Tolypocladin H)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 10.077 2.362 0.304 0.00 0.00 C+0 HETATM 2 C UNK 0 8.627 2.059 0.389 0.00 0.00 C+0 HETATM 3 C UNK 0 7.653 3.182 0.378 0.00 0.00 C+0 HETATM 4 C UNK 0 8.242 0.797 0.473 0.00 0.00 C+0 HETATM 5 C UNK 0 6.790 0.416 0.562 0.00 0.00 C+0 HETATM 6 C UNK 0 6.426 -0.451 -0.592 0.00 0.00 C+0 HETATM 7 C UNK 0 7.362 -0.789 -1.543 0.00 0.00 C+0 HETATM 8 C UNK 0 6.975 -1.596 -2.596 0.00 0.00 C+0 HETATM 9 C UNK 0 5.655 -2.054 -2.680 0.00 0.00 C+0 HETATM 10 C UNK 0 4.724 -1.712 -1.724 0.00 0.00 C+0 HETATM 11 N UNK 0 3.430 -1.993 -1.551 0.00 0.00 N+0 HETATM 12 C UNK 0 2.984 -1.403 -0.442 0.00 0.00 C+0 HETATM 13 C UNK 0 4.016 -0.711 0.133 0.00 0.00 C+0 HETATM 14 C UNK 0 5.108 -0.908 -0.676 0.00 0.00 C+0 HETATM 15 C UNK 0 3.522 -0.028 1.389 0.00 0.00 C+0 HETATM 16 C UNK 0 2.093 0.177 0.969 0.00 0.00 C+0 HETATM 17 C UNK 0 1.134 0.646 1.975 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.198 0.793 1.214 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.552 -0.599 0.678 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.419 -1.424 1.823 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.928 -0.644 0.110 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.715 -1.777 0.707 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.138 -0.333 0.696 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.402 -0.288 -0.122 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.947 0.960 -0.246 0.00 0.00 O+0 HETATM 26 C UNK 0 -6.009 0.900 -1.133 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.112 1.838 -0.799 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.956 2.965 -0.155 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.599 3.408 0.310 0.00 0.00 C+0 HETATM 30 C UNK 0 -8.127 3.839 0.133 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.489 -0.376 -1.368 0.00 0.00 O+0 HETATM 32 C UNK 0 -6.687 -1.109 -0.201 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.012 -2.536 -0.591 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.825 -0.571 0.630 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.424 -1.150 0.636 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.586 -0.626 1.895 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.854 -0.936 -1.367 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.313 -0.171 -2.191 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.180 -2.221 -1.730 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.034 -2.457 -0.776 0.00 0.00 C+0 HETATM 41 C UNK 0 0.503 -1.114 -0.299 0.00 0.00 C+0 HETATM 42 C UNK 0 0.680 -0.230 -1.491 0.00 0.00 C+0 HETATM 43 C UNK 0 1.798 -1.208 0.424 0.00 0.00 C+0 HETATM 44 C UNK 0 1.841 -2.256 1.502 0.00 0.00 C+0 HETATM 45 H UNK 0 10.505 2.026 -0.673 0.00 0.00 H+0 HETATM 46 H UNK 0 10.643 1.832 1.106 0.00 0.00 H+0 HETATM 47 H UNK 0 10.290 3.443 0.383 0.00 0.00 H+0 HETATM 48 H UNK 0 6.909 3.107 1.211 0.00 0.00 H+0 HETATM 49 H UNK 0 7.099 3.215 -0.560 0.00 0.00 H+0 HETATM 50 H UNK 0 8.179 4.157 0.524 0.00 0.00 H+0 HETATM 51 H UNK 0 8.984 0.007 0.478 0.00 0.00 H+0 HETATM 52 H UNK 0 6.597 -0.104 1.501 0.00 0.00 H+0 HETATM 53 H UNK 0 6.212 1.351 0.446 0.00 0.00 H+0 HETATM 54 H UNK 0 8.394 -0.421 -1.463 0.00 0.00 H+0 HETATM 55 H UNK 0 7.681 -1.886 -3.367 0.00 0.00 H+0 HETATM 56 H UNK 0 5.323 -2.689 -3.495 0.00 0.00 H+0 HETATM 57 H UNK 0 2.850 -2.605 -2.216 0.00 0.00 H+0 HETATM 58 H UNK 0 3.998 0.956 1.518 0.00 0.00 H+0 HETATM 59 H UNK 0 3.662 -0.730 2.209 0.00 0.00 H+0 HETATM 60 H UNK 0 2.105 0.891 0.122 0.00 0.00 H+0 HETATM 61 H UNK 0 1.453 1.635 2.348 0.00 0.00 H+0 HETATM 62 H UNK 0 0.945 0.012 2.837 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.952 1.033 1.962 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.142 1.545 0.431 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.945 -0.974 2.557 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.261 0.007 1.737 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.302 -0.750 -1.113 0.00 0.00 H+0 HETATM 68 H UNK 0 -5.599 1.260 -2.123 0.00 0.00 H+0 HETATM 69 H UNK 0 -8.104 1.542 -1.125 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.340 2.769 1.175 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.861 3.275 -0.526 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.646 4.462 0.629 0.00 0.00 H+0 HETATM 73 H UNK 0 -9.086 3.274 0.059 0.00 0.00 H+0 HETATM 74 H UNK 0 -8.186 4.647 -0.621 0.00 0.00 H+0 HETATM 75 H UNK 0 -8.017 4.222 1.173 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.471 -2.615 -1.590 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.084 -3.172 -0.639 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.638 -3.033 0.203 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.573 0.380 1.136 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.745 -0.506 0.026 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.027 -1.350 1.417 0.00 0.00 H+0 HETATM 82 H UNK 0 -5.002 -2.164 0.732 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.390 0.339 1.958 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.976 -3.011 -1.585 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.903 -2.282 -2.787 0.00 0.00 H+0 HETATM 86 H UNK 0 0.710 -3.088 -1.255 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.483 -3.008 0.102 0.00 0.00 H+0 HETATM 88 H UNK 0 0.363 -0.722 -2.457 0.00 0.00 H+0 HETATM 89 H UNK 0 0.172 0.730 -1.444 0.00 0.00 H+0 HETATM 90 H UNK 0 1.773 -0.005 -1.675 0.00 0.00 H+0 HETATM 91 H UNK 0 2.856 -2.755 1.519 0.00 0.00 H+0 HETATM 92 H UNK 0 1.134 -3.095 1.339 0.00 0.00 H+0 HETATM 93 H UNK 0 1.763 -1.826 2.537 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 1 3 4 CONECT 3 2 48 49 50 CONECT 4 2 5 51 CONECT 5 4 6 52 53 CONECT 6 5 7 14 CONECT 7 6 8 54 CONECT 8 7 9 55 CONECT 9 8 10 56 CONECT 10 9 11 14 CONECT 11 10 12 57 CONECT 12 11 13 43 CONECT 13 12 14 15 CONECT 14 13 6 10 CONECT 15 13 16 58 59 CONECT 16 15 17 43 60 CONECT 17 16 18 61 62 CONECT 18 17 19 63 64 CONECT 19 18 20 21 41 CONECT 20 19 65 CONECT 21 19 22 37 23 CONECT 22 21 23 CONECT 23 22 24 21 66 CONECT 24 23 25 35 67 CONECT 25 24 26 CONECT 26 25 27 31 68 CONECT 27 26 28 69 CONECT 28 27 29 30 CONECT 29 28 70 71 72 CONECT 30 28 73 74 75 CONECT 31 26 32 CONECT 32 31 33 34 35 CONECT 33 32 76 77 78 CONECT 34 32 79 80 81 CONECT 35 32 36 24 82 CONECT 36 35 83 CONECT 37 21 38 39 CONECT 38 37 CONECT 39 37 40 84 85 CONECT 40 39 41 86 87 CONECT 41 40 42 43 19 CONECT 42 41 88 89 90 CONECT 43 41 44 16 12 CONECT 44 43 91 92 93 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 3 CONECT 49 3 CONECT 50 3 CONECT 51 4 CONECT 52 5 CONECT 53 5 CONECT 54 7 CONECT 55 8 CONECT 56 9 CONECT 57 11 CONECT 58 15 CONECT 59 15 CONECT 60 16 CONECT 61 17 CONECT 62 17 CONECT 63 18 CONECT 64 18 CONECT 65 20 CONECT 66 23 CONECT 67 24 CONECT 68 26 CONECT 69 27 CONECT 70 29 CONECT 71 29 CONECT 72 29 CONECT 73 30 CONECT 74 30 CONECT 75 30 CONECT 76 33 CONECT 77 33 CONECT 78 33 CONECT 79 34 CONECT 80 34 CONECT 81 34 CONECT 82 35 CONECT 83 36 CONECT 84 39 CONECT 85 39 CONECT 86 40 CONECT 87 40 CONECT 88 42 CONECT 89 42 CONECT 90 42 CONECT 91 44 CONECT 92 44 CONECT 93 44 MASTER 0 0 0 0 0 0 0 0 93 0 198 0 END SMILES for NP0019156 (Tolypocladin H)[H]O[C@]1([H])[C@@]([H])(O[C@@]([H])(OC1(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[C@@]11C(=O)C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3(C4=C(C5=C(N4[H])C([H])=C([H])C([H])=C5C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]12O[H])C([H])([H])[H] INCHI for NP0019156 (Tolypocladin H)InChI=1S/C37H49NO6/c1-20(2)12-13-22-10-9-11-25-28(22)24-19-23-14-17-36(41)34(7,35(23,8)30(24)38-25)16-15-26(39)37(36)32(44-37)29-31(40)33(5,6)43-27(42-29)18-21(3)4/h9-12,18,23,27,29,31-32,38,40-41H,13-17,19H2,1-8H3/t23-,27-,29+,31+,32+,34+,35+,36-,37-/m0/s1 3D Structure for NP0019156 (Tolypocladin H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C37H49NO6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 603.8000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 603.35599 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1'S,2S,3R,12'S,15'S,20'R)-15'-hydroxy-3-[(2S,4R,5R)-5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosane]-2'(10'),4'(9'),5',7'-tetraen-17'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1'S,2S,3R,12'S,15'S,20'R)-15'-hydroxy-3-[(2S,4R,5R)-5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosane]-2'(10'),4'(9'),5',7'-tetraen-17'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)=CCC1=C2C(NC3=C2C[C@@H]2CC[C@@]4(O)[C@]5(O[C@@H]5[C@@H]5O[C@@H](OC(C)(C)[C@@H]5O)C=C(C)C)C(=O)CC[C@]4(C)[C@@]32C)=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C37H49NO6/c1-20(2)12-13-22-10-9-11-25-28(22)24-19-23-14-17-36(41)34(7,35(23,8)30(24)38-25)16-15-26(39)37(36)32(44-37)29-31(40)33(5,6)43-27(42-29)18-21(3)4/h9-12,18,23,27,29,31-32,38,40-41H,13-17,19H2,1-8H3/t23-,27-,29+,31+,32+,34+,35+,36-,37-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QZBRONWINVVXQI-FOQDWJSNSA-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 | NPA025022 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 145720796 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
