Showing NP-Card for Tolypocladin L (NP0019490)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:59:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:31:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019490 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tolypocladin L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tolypocladin L is found in Tolypocladium. Based on a literature review very few articles have been published on (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-7-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0²,¹³.0³,¹¹.0⁵,¹⁰.0¹⁷,¹⁹.0¹⁷,²⁷.0²⁰,²⁵]Nonacosa-3(11),5(10),6,8-tetraen-16-ol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0019490 (Tolypocladin L)
Mrv1652307042107483D
92 99 0 0 0 0 999 V2000
-10.5514 0.7573 1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1437 -0.2855 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1992 -0.7511 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9141 -0.8022 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8664 -0.3518 1.9046 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6724 0.2181 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6794 1.5627 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5761 2.1064 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4810 1.3060 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2740 1.5576 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5654 0.3781 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3084 -0.5881 -0.1758 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 -0.0407 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5821 -0.5566 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 0.6856 -1.4066 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4616 0.5843 -2.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0853 2.1324 -1.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0582 2.7829 -1.6592 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2967 1.9995 -1.2694 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1501 0.5299 -1.4145 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1604 0.1995 -2.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3913 -0.1198 -0.8361 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5412 0.3751 -1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4541 0.5915 -0.2951 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4161 -0.1660 0.5570 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7341 0.2835 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4037 -0.2707 1.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8816 -0.1009 1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4768 0.8880 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9708 0.9524 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7553 1.9900 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0294 -1.5482 1.8738 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4974 -2.3092 0.8716 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7794 -3.4878 1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5420 -2.9454 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 -1.5974 0.0498 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1864 -2.1065 0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 -1.5974 -0.8303 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0465 -2.2529 -0.6449 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0990 -1.5208 -1.2600 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1102 -0.0685 -0.8570 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1787 0.0565 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 2.6674 -1.2943 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1337 1.7491 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2060 0.4852 2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6640 0.8748 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2033 0.0106 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1909 -0.7151 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9241 -1.7073 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7272 -1.5575 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2250 0.2770 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5029 -1.3015 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5333 2.1941 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5339 3.1664 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 -1.5904 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6269 -1.6088 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2510 -0.3937 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 0.7536 -3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 1.3412 -3.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9402 2.2074 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1866 3.7992 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0142 2.9828 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1241 2.3417 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 2.2296 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 -0.1875 -3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3817 1.6612 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0619 -0.2043 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1000 0.3724 2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4740 -0.8648 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2973 0.5010 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3500 1.9941 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4248 0.3688 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8609 2.3090 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5223 1.6271 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4195 2.8786 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8188 -3.1275 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6328 -4.2449 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4801 -3.8829 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9078 -3.9142 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4268 -2.3200 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1313 -3.1714 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 -1.6235 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8610 -2.0209 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 -2.5528 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0913 -3.2574 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 -2.0667 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0934 -1.5602 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2534 0.2004 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1788 -0.8095 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3624 0.9416 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6542 3.6336 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6518 2.6453 -2.3630 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 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
11 15 1 0 0 0 0
15 16 1 6 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 6 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 1 0 0 0 0
28 29 2 3 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 1 0 0 0
17 43 1 0 0 0 0
14 6 1 0 0 0 0
41 15 1 0 0 0 0
13 9 1 0 0 0 0
41 20 1 0 0 0 0
43 10 1 0 0 0 0
24 22 1 0 0 0 0
36 25 1 0 0 0 0
38 22 1 0 0 0 0
1 44 1 0 0 0 0
1 45 1 0 0 0 0
1 46 1 0 0 0 0
3 47 1 0 0 0 0
3 48 1 0 0 0 0
3 49 1 0 0 0 0
4 50 1 0 0 0 0
5 51 1 0 0 0 0
5 52 1 0 0 0 0
7 53 1 0 0 0 0
8 54 1 0 0 0 0
12 55 1 0 0 0 0
14 56 1 0 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
16 59 1 0 0 0 0
17 60 1 1 0 0 0
18 61 1 0 0 0 0
18 62 1 0 0 0 0
19 63 1 0 0 0 0
19 64 1 0 0 0 0
21 65 1 0 0 0 0
24 66 1 6 0 0 0
25 67 1 1 0 0 0
27 68 1 1 0 0 0
28 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
36 82 1 6 0 0 0
38 83 1 6 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
43 91 1 0 0 0 0
43 92 1 0 0 0 0
M END
3D MOL for NP0019490 (Tolypocladin L)
RDKit 3D
92 99 0 0 0 0 0 0 0 0999 V2000
-10.5514 0.7573 1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1437 -0.2855 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1992 -0.7511 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9141 -0.8022 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8664 -0.3518 1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6724 0.2181 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6794 1.5627 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5761 2.1064 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4810 1.3060 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2740 1.5576 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5654 0.3781 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3084 -0.5881 -0.1758 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 -0.0407 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5821 -0.5566 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 0.6856 -1.4066 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4616 0.5843 -2.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0853 2.1324 -1.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0582 2.7829 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2967 1.9995 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1501 0.5299 -1.4145 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1604 0.1995 -2.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3913 -0.1198 -0.8361 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5412 0.3751 -1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4541 0.5915 -0.2951 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4161 -0.1660 0.5570 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7341 0.2835 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4037 -0.2707 1.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8816 -0.1009 1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4768 0.8880 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9708 0.9524 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7553 1.9900 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0294 -1.5482 1.8738 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4974 -2.3092 0.8716 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7794 -3.4878 1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5420 -2.9454 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 -1.5974 0.0498 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1864 -2.1065 0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 -1.5974 -0.8303 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0465 -2.2529 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0990 -1.5208 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1102 -0.0685 -0.8570 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1787 0.0565 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 2.6674 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1337 1.7491 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2060 0.4852 2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6640 0.8748 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2033 0.0106 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1909 -0.7151 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9241 -1.7073 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7272 -1.5575 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2250 0.2770 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5029 -1.3015 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5333 2.1941 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5339 3.1664 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 -1.5904 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6269 -1.6088 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2510 -0.3937 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 0.7536 -3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 1.3412 -3.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9402 2.2074 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1866 3.7992 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0142 2.9828 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1241 2.3417 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 2.2296 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 -0.1875 -3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3817 1.6612 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0619 -0.2043 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1000 0.3724 2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4740 -0.8648 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2973 0.5010 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3500 1.9941 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4248 0.3688 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8609 2.3090 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5223 1.6271 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4195 2.8786 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8188 -3.1275 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6328 -4.2449 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4801 -3.8829 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9078 -3.9142 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4268 -2.3200 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1313 -3.1714 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 -1.6235 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8610 -2.0209 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 -2.5528 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0913 -3.2574 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 -2.0667 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0934 -1.5602 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2534 0.2004 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1788 -0.8095 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3624 0.9416 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6542 3.6336 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6518 2.6453 -2.3630 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 2 0
11 12 1 0
12 13 1 0
13 14 2 0
11 15 1 0
15 16 1 6
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 6
20 22 1 0
22 23 1 6
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 3
29 30 1 0
29 31 1 0
27 32 1 0
32 33 1 0
33 34 1 1
33 35 1 0
33 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 1
17 43 1 0
14 6 1 0
41 15 1 0
13 9 1 0
41 20 1 0
43 10 1 0
24 22 1 0
36 25 1 0
38 22 1 0
1 44 1 0
1 45 1 0
1 46 1 0
3 47 1 0
3 48 1 0
3 49 1 0
4 50 1 0
5 51 1 0
5 52 1 0
7 53 1 0
8 54 1 0
12 55 1 0
14 56 1 0
16 57 1 0
16 58 1 0
16 59 1 0
17 60 1 1
18 61 1 0
18 62 1 0
19 63 1 0
19 64 1 0
21 65 1 0
24 66 1 6
25 67 1 1
27 68 1 1
28 69 1 0
30 70 1 0
30 71 1 0
30 72 1 0
31 73 1 0
31 74 1 0
31 75 1 0
34 76 1 0
34 77 1 0
34 78 1 0
35 79 1 0
35 80 1 0
35 81 1 0
36 82 1 6
38 83 1 6
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
43 91 1 0
43 92 1 0
M END
3D SDF for NP0019490 (Tolypocladin L)
Mrv1652307042107483D
92 99 0 0 0 0 999 V2000
-10.5514 0.7573 1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1437 -0.2855 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1992 -0.7511 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9141 -0.8022 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8664 -0.3518 1.9046 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6724 0.2181 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6794 1.5627 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5761 2.1064 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4810 1.3060 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2740 1.5576 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5654 0.3781 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3084 -0.5881 -0.1758 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 -0.0407 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5821 -0.5566 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 0.6856 -1.4066 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4616 0.5843 -2.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0853 2.1324 -1.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0582 2.7829 -1.6592 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2967 1.9995 -1.2694 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1501 0.5299 -1.4145 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1604 0.1995 -2.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3913 -0.1198 -0.8361 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5412 0.3751 -1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4541 0.5915 -0.2951 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4161 -0.1660 0.5570 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7341 0.2835 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4037 -0.2707 1.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8816 -0.1009 1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4768 0.8880 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9708 0.9524 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7553 1.9900 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0294 -1.5482 1.8738 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4974 -2.3092 0.8716 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7794 -3.4878 1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5420 -2.9454 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 -1.5974 0.0498 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1864 -2.1065 0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 -1.5974 -0.8303 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0465 -2.2529 -0.6449 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0990 -1.5208 -1.2600 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1102 -0.0685 -0.8570 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1787 0.0565 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 2.6674 -1.2943 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1337 1.7491 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2060 0.4852 2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6640 0.8748 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2033 0.0106 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1909 -0.7151 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9241 -1.7073 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7272 -1.5575 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2250 0.2770 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5029 -1.3015 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5333 2.1941 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5339 3.1664 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 -1.5904 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6269 -1.6088 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2510 -0.3937 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 0.7536 -3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 1.3412 -3.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9402 2.2074 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1866 3.7992 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0142 2.9828 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1241 2.3417 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 2.2296 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 -0.1875 -3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3817 1.6612 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0619 -0.2043 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1000 0.3724 2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4740 -0.8648 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2973 0.5010 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3500 1.9941 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4248 0.3688 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8609 2.3090 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5223 1.6271 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4195 2.8786 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8188 -3.1275 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6328 -4.2449 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4801 -3.8829 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9078 -3.9142 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4268 -2.3200 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1313 -3.1714 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 -1.6235 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8610 -2.0209 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 -2.5528 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0913 -3.2574 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 -2.0667 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0934 -1.5602 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2534 0.2004 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1788 -0.8095 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3624 0.9416 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6542 3.6336 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6518 2.6453 -2.3630 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 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
11 15 1 0 0 0 0
15 16 1 6 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 6 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 1 0 0 0 0
28 29 2 3 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
27 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 1 0 0 0
17 43 1 0 0 0 0
14 6 1 0 0 0 0
41 15 1 0 0 0 0
13 9 1 0 0 0 0
41 20 1 0 0 0 0
43 10 1 0 0 0 0
24 22 1 0 0 0 0
36 25 1 0 0 0 0
38 22 1 0 0 0 0
1 44 1 0 0 0 0
1 45 1 0 0 0 0
1 46 1 0 0 0 0
3 47 1 0 0 0 0
3 48 1 0 0 0 0
3 49 1 0 0 0 0
4 50 1 0 0 0 0
5 51 1 0 0 0 0
5 52 1 0 0 0 0
7 53 1 0 0 0 0
8 54 1 0 0 0 0
12 55 1 0 0 0 0
14 56 1 0 0 0 0
16 57 1 0 0 0 0
16 58 1 0 0 0 0
16 59 1 0 0 0 0
17 60 1 1 0 0 0
18 61 1 0 0 0 0
18 62 1 0 0 0 0
19 63 1 0 0 0 0
19 64 1 0 0 0 0
21 65 1 0 0 0 0
24 66 1 6 0 0 0
25 67 1 1 0 0 0
27 68 1 1 0 0 0
28 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
36 82 1 6 0 0 0
38 83 1 6 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
43 91 1 0 0 0 0
43 92 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019490
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]12C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])C4=C(N([H])C5=C([H])C(=C([H])C([H])=C45)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]3([H])[C@@]([H])(O[C@@]([H])(OC3(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])O[C@@]213
> <INCHI_IDENTIFIER>
InChI=1S/C37H49NO5/c1-20(2)9-10-22-11-12-24-25-19-23-13-16-36(39)34(7,35(23,8)30(25)38-26(24)18-22)15-14-27-37(36)32(43-37)29-31(40-27)33(5,6)42-28(41-29)17-21(3)4/h9,11-12,17-18,23,27-29,31-32,38-39H,10,13-16,19H2,1-8H3/t23-,27-,28-,29+,31-,32+,34+,35+,36-,37-/m0/s1
> <INCHI_KEY>
DYJCIJFDWCWJAJ-UGGWLMJYSA-N
> <FORMULA>
C37H49NO5
> <MOLECULAR_WEIGHT>
587.801
> <EXACT_MASS>
587.361073682
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
92
> <JCHEM_AVERAGE_POLARIZABILITY>
70.89557687057115
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-7-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5,7,9-tetraen-16-ol
> <ALOGPS_LOGP>
5.97
> <JCHEM_LOGP>
7.183220911333333
> <ALOGPS_LOGS>
-6.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.801096427906515
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.165719371132568
> <JCHEM_PKA_STRONGEST_BASIC>
-3.601067240787459
> <JCHEM_POLAR_SURFACE_AREA>
76.24000000000001
> <JCHEM_REFRACTIVITY>
167.83669999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.88e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-7-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5,7,9-tetraen-16-ol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019490 (Tolypocladin L)
RDKit 3D
92 99 0 0 0 0 0 0 0 0999 V2000
-10.5514 0.7573 1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1437 -0.2855 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1992 -0.7511 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9141 -0.8022 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8664 -0.3518 1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6724 0.2181 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6794 1.5627 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5761 2.1064 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4810 1.3060 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2740 1.5576 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5654 0.3781 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3084 -0.5881 -0.1758 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 -0.0407 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5821 -0.5566 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 0.6856 -1.4066 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4616 0.5843 -2.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0853 2.1324 -1.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0582 2.7829 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2967 1.9995 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1501 0.5299 -1.4145 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1604 0.1995 -2.7904 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3913 -0.1198 -0.8361 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5412 0.3751 -1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4541 0.5915 -0.2951 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4161 -0.1660 0.5570 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7341 0.2835 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4037 -0.2707 1.5591 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8816 -0.1009 1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4768 0.8880 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9708 0.9524 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7553 1.9900 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0294 -1.5482 1.8738 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4974 -2.3092 0.8716 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7794 -3.4878 1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5420 -2.9454 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4485 -1.5974 0.0498 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1864 -2.1065 0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 -1.5974 -0.8303 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0465 -2.2529 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0990 -1.5208 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1102 -0.0685 -0.8570 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1787 0.0565 0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 2.6674 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1337 1.7491 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2060 0.4852 2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6640 0.8748 1.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2033 0.0106 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1909 -0.7151 0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9241 -1.7073 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7272 -1.5575 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2250 0.2770 2.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5029 -1.3015 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5333 2.1941 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5339 3.1664 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 -1.5904 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6269 -1.6088 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2510 -0.3937 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 0.7536 -3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9446 1.3412 -3.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9402 2.2074 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1866 3.7992 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0142 2.9828 -2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1241 2.3417 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 2.2296 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 -0.1875 -3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3817 1.6612 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0619 -0.2043 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1000 0.3724 2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4740 -0.8648 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2973 0.5010 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3500 1.9941 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4248 0.3688 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8609 2.3090 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5223 1.6271 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4195 2.8786 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8188 -3.1275 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6328 -4.2449 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4801 -3.8829 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9078 -3.9142 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4268 -2.3200 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1313 -3.1714 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 -1.6235 -1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8610 -2.0209 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8688 -2.5528 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0913 -3.2574 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 -2.0667 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0934 -1.5602 -2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2534 0.2004 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1788 -0.8095 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3624 0.9416 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6542 3.6336 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6518 2.6453 -2.3630 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 2 0
11 12 1 0
12 13 1 0
13 14 2 0
11 15 1 0
15 16 1 6
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 6
20 22 1 0
22 23 1 6
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 2 3
29 30 1 0
29 31 1 0
27 32 1 0
32 33 1 0
33 34 1 1
33 35 1 0
33 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 1
17 43 1 0
14 6 1 0
41 15 1 0
13 9 1 0
41 20 1 0
43 10 1 0
24 22 1 0
36 25 1 0
38 22 1 0
1 44 1 0
1 45 1 0
1 46 1 0
3 47 1 0
3 48 1 0
3 49 1 0
4 50 1 0
5 51 1 0
5 52 1 0
7 53 1 0
8 54 1 0
12 55 1 0
14 56 1 0
16 57 1 0
16 58 1 0
16 59 1 0
17 60 1 1
18 61 1 0
18 62 1 0
19 63 1 0
19 64 1 0
21 65 1 0
24 66 1 6
25 67 1 1
27 68 1 1
28 69 1 0
30 70 1 0
30 71 1 0
30 72 1 0
31 73 1 0
31 74 1 0
31 75 1 0
34 76 1 0
34 77 1 0
34 78 1 0
35 79 1 0
35 80 1 0
35 81 1 0
36 82 1 6
38 83 1 6
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
43 91 1 0
43 92 1 0
M END
PDB for NP0019490 (Tolypocladin L)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 -10.551 0.757 1.970 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.144 -0.286 0.991 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.199 -0.751 0.017 0.00 0.00 C+0 HETATM 4 C UNK 0 -8.914 -0.802 0.951 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.866 -0.352 1.905 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.672 0.218 1.209 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.679 1.563 0.910 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.576 2.106 0.274 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.481 1.306 -0.057 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.274 1.558 -0.674 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.565 0.378 -0.738 0.00 0.00 C+0 HETATM 12 N UNK 0 -3.308 -0.588 -0.176 0.00 0.00 N+0 HETATM 13 C UNK 0 -4.457 -0.041 0.234 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.582 -0.557 0.874 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.276 0.686 -1.407 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.462 0.584 -2.883 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.085 2.132 -1.001 0.00 0.00 C+0 HETATM 18 C UNK 0 0.058 2.783 -1.659 0.00 0.00 C+0 HETATM 19 C UNK 0 1.297 2.000 -1.269 0.00 0.00 C+0 HETATM 20 C UNK 0 1.150 0.530 -1.415 0.00 0.00 C+0 HETATM 21 O UNK 0 1.160 0.200 -2.790 0.00 0.00 O+0 HETATM 22 C UNK 0 2.391 -0.120 -0.836 0.00 0.00 C+0 HETATM 23 O UNK 0 3.541 0.375 -1.647 0.00 0.00 O+0 HETATM 24 C UNK 0 3.454 0.592 -0.295 0.00 0.00 C+0 HETATM 25 C UNK 0 4.416 -0.166 0.557 0.00 0.00 C+0 HETATM 26 O UNK 0 5.734 0.284 0.471 0.00 0.00 O+0 HETATM 27 C UNK 0 6.404 -0.271 1.559 0.00 0.00 C+0 HETATM 28 C UNK 0 7.882 -0.101 1.467 0.00 0.00 C+0 HETATM 29 C UNK 0 8.477 0.888 0.856 0.00 0.00 C+0 HETATM 30 C UNK 0 9.971 0.952 0.830 0.00 0.00 C+0 HETATM 31 C UNK 0 7.755 1.990 0.159 0.00 0.00 C+0 HETATM 32 O UNK 0 6.029 -1.548 1.874 0.00 0.00 O+0 HETATM 33 C UNK 0 5.497 -2.309 0.872 0.00 0.00 C+0 HETATM 34 C UNK 0 4.779 -3.488 1.548 0.00 0.00 C+0 HETATM 35 C UNK 0 6.542 -2.945 -0.038 0.00 0.00 C+0 HETATM 36 C UNK 0 4.449 -1.597 0.050 0.00 0.00 C+0 HETATM 37 O UNK 0 3.186 -2.107 0.217 0.00 0.00 O+0 HETATM 38 C UNK 0 2.379 -1.597 -0.830 0.00 0.00 C+0 HETATM 39 C UNK 0 1.046 -2.253 -0.645 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.099 -1.521 -1.260 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.110 -0.069 -0.857 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.179 0.057 0.655 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.455 2.667 -1.294 0.00 0.00 C+0 HETATM 44 H UNK 0 -10.134 1.749 1.635 0.00 0.00 H+0 HETATM 45 H UNK 0 -10.206 0.485 2.996 0.00 0.00 H+0 HETATM 46 H UNK 0 -11.664 0.875 1.947 0.00 0.00 H+0 HETATM 47 H UNK 0 -11.203 0.011 -0.806 0.00 0.00 H+0 HETATM 48 H UNK 0 -12.191 -0.715 0.477 0.00 0.00 H+0 HETATM 49 H UNK 0 -10.924 -1.707 -0.443 0.00 0.00 H+0 HETATM 50 H UNK 0 -8.727 -1.558 0.196 0.00 0.00 H+0 HETATM 51 H UNK 0 -8.225 0.277 2.712 0.00 0.00 H+0 HETATM 52 H UNK 0 -7.503 -1.302 2.401 0.00 0.00 H+0 HETATM 53 H UNK 0 -7.533 2.194 1.165 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.534 3.166 0.014 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.097 -1.590 -0.049 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.627 -1.609 1.129 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.251 -0.394 -3.330 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.560 0.754 -3.094 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.945 1.341 -3.476 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.940 2.207 0.106 0.00 0.00 H+0 HETATM 61 H UNK 0 0.187 3.799 -1.181 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.014 2.983 -2.726 0.00 0.00 H+0 HETATM 63 H UNK 0 2.124 2.342 -1.899 0.00 0.00 H+0 HETATM 64 H UNK 0 1.445 2.230 -0.173 0.00 0.00 H+0 HETATM 65 H UNK 0 2.003 -0.188 -3.082 0.00 0.00 H+0 HETATM 66 H UNK 0 3.382 1.661 -0.024 0.00 0.00 H+0 HETATM 67 H UNK 0 4.062 -0.204 1.617 0.00 0.00 H+0 HETATM 68 H UNK 0 6.100 0.372 2.440 0.00 0.00 H+0 HETATM 69 H UNK 0 8.474 -0.865 1.950 0.00 0.00 H+0 HETATM 70 H UNK 0 10.297 0.501 -0.130 0.00 0.00 H+0 HETATM 71 H UNK 0 10.350 1.994 0.877 0.00 0.00 H+0 HETATM 72 H UNK 0 10.425 0.369 1.655 0.00 0.00 H+0 HETATM 73 H UNK 0 6.861 2.309 0.719 0.00 0.00 H+0 HETATM 74 H UNK 0 7.522 1.627 -0.868 0.00 0.00 H+0 HETATM 75 H UNK 0 8.419 2.879 0.012 0.00 0.00 H+0 HETATM 76 H UNK 0 3.819 -3.127 2.005 0.00 0.00 H+0 HETATM 77 H UNK 0 4.633 -4.245 0.770 0.00 0.00 H+0 HETATM 78 H UNK 0 5.480 -3.883 2.301 0.00 0.00 H+0 HETATM 79 H UNK 0 6.908 -3.914 0.397 0.00 0.00 H+0 HETATM 80 H UNK 0 7.427 -2.320 -0.183 0.00 0.00 H+0 HETATM 81 H UNK 0 6.131 -3.171 -1.033 0.00 0.00 H+0 HETATM 82 H UNK 0 4.691 -1.624 -1.039 0.00 0.00 H+0 HETATM 83 H UNK 0 2.861 -2.021 -1.760 0.00 0.00 H+0 HETATM 84 H UNK 0 0.869 -2.553 0.429 0.00 0.00 H+0 HETATM 85 H UNK 0 1.091 -3.257 -1.166 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.020 -2.067 -1.097 0.00 0.00 H+0 HETATM 87 H UNK 0 0.093 -1.560 -2.373 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.253 0.200 0.963 0.00 0.00 H+0 HETATM 89 H UNK 0 0.179 -0.810 1.201 0.00 0.00 H+0 HETATM 90 H UNK 0 0.362 0.942 1.027 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.654 3.634 -0.794 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.652 2.645 -2.363 0.00 0.00 H+0 CONECT 1 2 44 45 46 CONECT 2 1 3 4 CONECT 3 2 47 48 49 CONECT 4 2 5 50 CONECT 5 4 6 51 52 CONECT 6 5 7 14 CONECT 7 6 8 53 CONECT 8 7 9 54 CONECT 9 8 10 13 CONECT 10 9 11 43 CONECT 11 10 12 15 CONECT 12 11 13 55 CONECT 13 12 14 9 CONECT 14 13 6 56 CONECT 15 11 16 17 41 CONECT 16 15 57 58 59 CONECT 17 15 18 43 60 CONECT 18 17 19 61 62 CONECT 19 18 20 63 64 CONECT 20 19 21 22 41 CONECT 21 20 65 CONECT 22 20 23 24 38 CONECT 23 22 24 CONECT 24 23 25 22 66 CONECT 25 24 26 36 67 CONECT 26 25 27 CONECT 27 26 28 32 68 CONECT 28 27 29 69 CONECT 29 28 30 31 CONECT 30 29 70 71 72 CONECT 31 29 73 74 75 CONECT 32 27 33 CONECT 33 32 34 35 36 CONECT 34 33 76 77 78 CONECT 35 33 79 80 81 CONECT 36 33 37 25 82 CONECT 37 36 38 CONECT 38 37 39 22 83 CONECT 39 38 40 84 85 CONECT 40 39 41 86 87 CONECT 41 40 42 15 20 CONECT 42 41 88 89 90 CONECT 43 17 10 91 92 CONECT 44 1 CONECT 45 1 CONECT 46 1 CONECT 47 3 CONECT 48 3 CONECT 49 3 CONECT 50 4 CONECT 51 5 CONECT 52 5 CONECT 53 7 CONECT 54 8 CONECT 55 12 CONECT 56 14 CONECT 57 16 CONECT 58 16 CONECT 59 16 CONECT 60 17 CONECT 61 18 CONECT 62 18 CONECT 63 19 CONECT 64 19 CONECT 65 21 CONECT 66 24 CONECT 67 25 CONECT 68 27 CONECT 69 28 CONECT 70 30 CONECT 71 30 CONECT 72 30 CONECT 73 31 CONECT 74 31 CONECT 75 31 CONECT 76 34 CONECT 77 34 CONECT 78 34 CONECT 79 35 CONECT 80 35 CONECT 81 35 CONECT 82 36 CONECT 83 38 CONECT 84 39 CONECT 85 39 CONECT 86 40 CONECT 87 40 CONECT 88 42 CONECT 89 42 CONECT 90 42 CONECT 91 43 CONECT 92 43 MASTER 0 0 0 0 0 0 0 0 92 0 198 0 END SMILES for NP0019490 (Tolypocladin L)[H]O[C@@]12C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])C4=C(N([H])C5=C([H])C(=C([H])C([H])=C45)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])O[C@@]3([H])[C@@]([H])(O[C@@]([H])(OC3(C([H])([H])[H])C([H])([H])[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])O[C@@]213 INCHI for NP0019490 (Tolypocladin L)InChI=1S/C37H49NO5/c1-20(2)9-10-22-11-12-24-25-19-23-13-16-36(39)34(7,35(23,8)30(25)38-26(24)18-22)15-14-27-37(36)32(43-37)29-31(40-27)33(5,6)42-28(41-29)17-21(3)4/h9,11-12,17-18,23,27-29,31-32,38-39H,10,13-16,19H2,1-8H3/t23-,27-,28-,29+,31-,32+,34+,35+,36-,37-/m0/s1 3D Structure for NP0019490 (Tolypocladin L) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C37H49NO5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 587.8010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 587.36107 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-7-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5,7,9-tetraen-16-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-7-(3-methylbut-2-en-1-yl)-22-(2-methylprop-1-en-1-yl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5,7,9-tetraen-16-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)=CCC1=CC2=C(C=C1)C1=C(N2)[C@@]2(C)[C@H](C1)CC[C@@]1(O)[C@@]34O[C@@H]3[C@@H]3O[C@@H](OC(C)(C)[C@H]3O[C@H]4CC[C@]21C)C=C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C37H49NO5/c1-20(2)9-10-22-11-12-24-25-19-23-13-16-36(39)34(7,35(23,8)30(25)38-26(24)18-22)15-14-27-37(36)32(43-37)29-31(40-27)33(5,6)42-28(41-29)17-21(3)4/h9,11-12,17-18,23,27-29,31-32,38-39H,10,13-16,19H2,1-8H3/t23-,27-,28-,29+,31-,32+,34+,35+,36-,37-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DYJCIJFDWCWJAJ-UGGWLMJYSA-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 | NPA026389 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146682833 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
