Showing NP-Card for Cassinine (NP0051066)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-27 22:30:25 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-27 22:30:25 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0051066 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cassinine | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cassinine is found in Cassine matabelica and Cassine metabelica. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0051066 (Cassinine)
Mrv1652304282200302D
62 67 0 0 1 0 999 V2000
0.0188 0.1439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1084 0.9345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3828 1.6093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2294 1.5146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4509 0.6402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8105 -0.0131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4786 -1.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0795 -1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9188 -1.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0522 -2.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3192 0.4522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8883 1.0684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6279 1.8611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9108 1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1634 0.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0835 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6126 -0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8258 1.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7778 2.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2532 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2463 0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5277 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2476 2.6186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3723 2.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8998 3.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 3.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8666 2.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4037 2.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1451 2.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4382 1.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1953 0.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7272 -0.1455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0143 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1371 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 -0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 -0.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7108 0.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3733 -1.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5847 -2.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5234 0.0139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 0.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8038 0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2424 1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6465 1.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0586 0.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5476 -0.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0799 0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1862 -0.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8900 -1.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9363 -1.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 -2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5094 -0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 -0.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6772 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3713 1.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5695 0.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 2.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 0.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7550 0.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4877 -0.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9803 1.1862 0.0000 C 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
5 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 1 0 0 0
4 14 1 0 0 0 0
14 15 1 1 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
18 23 1 0 0 0 0
13 24 1 0 0 0 0
24 25 1 0 0 0 0
4 25 1 6 0 0 0
24 26 1 6 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
2 38 1 6 0 0 0
33 39 1 6 0 0 0
39 40 1 0 0 0 0
32 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
31 44 1 0 0 0 0
12 45 1 1 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
11 49 1 1 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
5 53 1 1 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
3 58 1 1 0 0 0
1 59 1 1 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
M END
3D MOL for NP0051066 (Cassinine)
RDKit 3D
113118 0 0 0 0 0 0 0 0999 V2000
6.4680 1.0831 1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2303 0.3451 0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9918 0.9064 -0.1212 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8130 0.1402 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2592 -1.2567 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 -1.2626 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4927 -1.4594 0.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8932 -1.0696 -0.7697 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.7795 -1.2917 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2610 -2.7993 -0.3671 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0856 -4.0202 -0.9904 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5589 -5.2186 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1724 -6.4832 -1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5463 -5.1459 -0.0679 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8164 -2.4663 0.5723 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6444 -3.6020 0.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7570 -4.2762 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6677 -5.4505 2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 -3.8711 2.9594 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -1.2337 0.3620 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8619 -1.6364 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5641 -2.5704 0.4145 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7390 -3.0705 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5323 -4.0315 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1199 -2.7051 -1.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1887 -0.6279 1.6009 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5482 -0.2486 1.5408 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5468 -0.7522 2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9258 -0.2616 2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2535 -1.6115 3.2378 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4552 0.5723 2.1423 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2980 1.1946 3.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1253 1.2098 4.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1202 1.9227 5.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 0.6204 4.9148 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9600 1.5088 1.0909 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4600 1.0625 -0.2886 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2286 1.9328 -1.3163 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2880 2.5414 -2.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4230 2.2307 -1.6356 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 3.4715 -3.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1348 4.0339 -3.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0102 4.9301 -4.7797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7630 5.2684 -5.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6633 4.7107 -4.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7852 3.8131 -3.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7652 -0.2368 -0.3656 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4006 -0.0738 0.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5353 1.1474 0.9241 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1683 0.9490 2.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3075 2.2218 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0302 1.9598 -0.8538 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9468 2.7591 -1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7577 3.2291 -2.6941 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2514 3.1872 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5556 4.5349 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7446 5.0899 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6053 4.2161 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2874 2.9175 0.1343 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1437 2.3757 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 -0.6787 -1.6556 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0540 -1.0377 -2.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5723 1.7488 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3913 1.6963 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4571 0.3685 2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1082 -0.7203 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1220 0.4291 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1552 0.7364 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1974 0.6417 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8199 -0.0088 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0595 -1.9517 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9437 -1.6398 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 -2.1880 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1782 -3.0894 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6269 -6.5693 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6422 -7.3036 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9145 -6.6801 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 -2.2954 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1688 -5.6376 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 -6.3487 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3437 -5.3843 2.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6328 -2.2878 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5607 -0.8285 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6026 -3.7131 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1710 -3.9989 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4341 -5.0745 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1702 -1.4289 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2633 -0.6514 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9845 0.8586 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6088 -0.6230 2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6589 0.1255 2.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6659 2.6822 4.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8231 1.1917 5.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5642 2.3936 6.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 2.5567 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5540 0.9428 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1696 3.8140 -3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8975 5.3651 -5.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 5.9625 -6.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3343 4.9688 -4.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0526 3.3647 -3.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3134 -0.1002 2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6766 1.5817 3.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2319 1.3530 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0885 2.6614 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6246 3.1214 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8847 5.2546 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9313 6.1556 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5429 4.6289 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 0.2285 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5963 -0.6874 -3.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 -2.1562 -2.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0477 -0.6142 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 61 1 0
61 62 1 0
61 47 1 0
47 48 1 1
48 49 1 0
49 50 1 1
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 60 2 0
60 59 1 0
59 58 2 0
58 57 1 0
57 56 2 0
49 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
36 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 2 0
31 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 2 0
26 20 1 0
20 21 1 6
21 22 1 0
22 23 1 0
23 24 1 0
23 25 2 0
20 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
15 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
12 14 2 0
60 3 1 0
46 41 1 0
10 9 1 0
37 47 1 0
20 47 1 0
56 55 1 0
1 63 1 0
1 64 1 0
1 65 1 0
2 66 1 0
2 67 1 0
3 68 1 1
4 69 1 0
4 70 1 0
5 71 1 0
5 72 1 0
9 73 1 6
61110 1 6
62111 1 0
62112 1 0
62113 1 0
50102 1 0
50103 1 0
50104 1 0
51105 1 0
51106 1 0
58109 1 0
57108 1 0
56107 1 0
36 95 1 1
37 96 1 1
42 97 1 0
43 98 1 0
44 99 1 0
45100 1 0
46101 1 0
31 91 1 1
34 92 1 0
34 93 1 0
34 94 1 0
26 87 1 1
29 88 1 0
29 89 1 0
29 90 1 0
21 82 1 0
21 83 1 0
24 84 1 0
24 85 1 0
24 86 1 0
15 78 1 1
18 79 1 0
18 80 1 0
18 81 1 0
10 74 1 1
13 75 1 0
13 76 1 0
13 77 1 0
M END
3D SDF for NP0051066 (Cassinine)
Mrv1652304282200302D
62 67 0 0 1 0 999 V2000
0.0188 0.1439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1084 0.9345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3828 1.6093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2294 1.5146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4509 0.6402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8105 -0.0131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4786 -1.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0795 -1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9188 -1.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0522 -2.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3192 0.4522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8883 1.0684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6279 1.8611 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9108 1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1634 0.9232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0835 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6126 -0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 0.9879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8258 1.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7778 2.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2532 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2463 0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5277 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2476 2.6186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3723 2.4108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8998 3.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 3.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8666 2.9388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4037 2.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1451 2.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4382 1.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1953 0.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7272 -0.1455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0143 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1371 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 -0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 -0.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7108 0.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3733 -1.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5847 -2.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5234 0.0139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 0.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8038 0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2424 1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6465 1.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0586 0.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5476 -0.8062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0799 0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1862 -0.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8900 -1.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9363 -1.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 -2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5094 -0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 -0.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6772 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3713 1.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5695 0.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 2.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 0.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7550 0.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4877 -0.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9803 1.1862 0.0000 C 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
5 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 1 0 0 0
4 14 1 0 0 0 0
14 15 1 1 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
18 23 1 0 0 0 0
13 24 1 0 0 0 0
24 25 1 0 0 0 0
4 25 1 6 0 0 0
24 26 1 6 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
2 38 1 6 0 0 0
33 39 1 6 0 0 0
39 40 1 0 0 0 0
32 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
31 44 1 0 0 0 0
12 45 1 1 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
11 49 1 1 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
5 53 1 1 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
3 58 1 1 0 0 0
1 59 1 1 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
M END
> <DATABASE_ID>
NP0051066
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@@H]1CCC(=O)O[C@@H]2[C@@H](C)[C@@]34O[C@@](C)(COC(=O)C5=C1N=CC=C5)[C@@H]([C@H]3OC(=O)C1=CC=CC=C1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C44H51NO17/c1-9-28-17-18-31(51)60-34-22(2)44-37(61-40(52)29-14-11-10-12-15-29)32(42(8,62-44)20-55-41(53)30-16-13-19-45-33(28)30)35(56-24(4)47)38(58-26(6)49)43(44,21-54-23(3)46)39(59-27(7)50)36(34)57-25(5)48/h10-16,19,22,28,32,34-39H,9,17-18,20-21H2,1-8H3/t22-,28-,32-,34-,35-,36+,37?,38-,39+,42+,43-,44-/m1/s1
> <INCHI_KEY>
DSIMUNJDGBYLQE-FZQYMPIWSA-N
> <FORMULA>
C44H51NO17
> <MOLECULAR_WEIGHT>
865.882
> <EXACT_MASS>
865.315699186
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
113
> <JCHEM_AVERAGE_POLARIZABILITY>
86.24148074580947
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,13R,18R,19S,20R,21R,22S,23R,24R,25R,26R)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-25-yl benzoate
> <ALOGPS_LOGP>
3.41
> <JCHEM_LOGP>
3.046388156999996
> <ALOGPS_LOGS>
-4.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
2.6255548373618103
> <JCHEM_POLAR_SURFACE_AREA>
232.51999999999992
> <JCHEM_REFRACTIVITY>
206.7757
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.88e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,13R,18R,19S,20R,21R,22S,23R,24R,25R,26R)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-25-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0051066 (Cassinine)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 0.035 0.269 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.202 1.744 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.714 3.004 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.295 2.827 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.708 1.195 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.513 -0.025 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 0.833 -1.985 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.261 -3.362 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.804 -3.822 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.062 -4.991 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.329 0.844 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.391 1.994 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.905 3.474 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.567 3.080 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 4.017 1.719 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 5.716 0.862 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 4.792 -0.668 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 7.561 1.844 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.142 3.378 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.919 4.140 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.806 3.569 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 9.793 1.811 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 8.452 1.055 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 4.196 4.888 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 2.562 4.500 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 3.552 6.419 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.658 5.654 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 7.218 5.486 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 8.220 4.230 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 9.611 5.480 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 8.285 2.632 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 7.831 1.160 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.957 -0.272 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.627 -1.182 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 3.989 -1.241 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.443 -0.268 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 0.773 -0.873 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 1.327 0.995 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 8.050 -2.362 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 8.238 -4.170 0.000 0.00 0.00 C+0 HETATM 41 N UNK 0 8.444 0.026 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 10.380 0.375 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 10.834 1.847 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 9.786 2.975 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 6.810 2.362 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 7.559 0.304 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 6.663 -1.421 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 9.412 0.219 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 5.885 -0.435 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 7.168 -2.218 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 9.087 -2.589 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 6.791 -4.016 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 2.679 -0.995 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 4.028 -0.242 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 4.989 1.242 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 4.436 2.704 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 6.637 1.554 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.461 4.129 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -1.698 0.332 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -3.278 0.818 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -4.681 0.031 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -3.884 2.279 0.000 0.00 0.00 C+0 CONECT 1 2 6 59 CONECT 2 1 3 38 CONECT 3 2 4 58 CONECT 4 3 5 14 25 CONECT 5 4 6 11 53 CONECT 6 5 1 7 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 CONECT 11 5 12 49 CONECT 12 11 13 45 CONECT 13 12 14 24 CONECT 14 13 4 15 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 23 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 18 CONECT 24 13 25 26 27 CONECT 25 24 4 CONECT 26 24 CONECT 27 24 28 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 44 CONECT 32 31 33 41 CONECT 33 32 34 39 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 2 CONECT 39 33 40 CONECT 40 39 CONECT 41 32 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 31 CONECT 45 12 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 CONECT 49 11 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 CONECT 53 5 54 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 CONECT 58 3 CONECT 59 1 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 MASTER 0 0 0 0 0 0 0 0 62 0 134 0 END SMILES for NP0051066 (Cassinine)CC[C@@H]1CCC(=O)O[C@@H]2[C@@H](C)[C@@]34O[C@@](C)(COC(=O)C5=C1N=CC=C5)[C@@H]([C@H]3OC(=O)C1=CC=CC=C1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O INCHI for NP0051066 (Cassinine)InChI=1S/C44H51NO17/c1-9-28-17-18-31(51)60-34-22(2)44-37(61-40(52)29-14-11-10-12-15-29)32(42(8,62-44)20-55-41(53)30-16-13-19-45-33(28)30)35(56-24(4)47)38(58-26(6)49)43(44,21-54-23(3)46)39(59-27(7)50)36(34)57-25(5)48/h10-16,19,22,28,32,34-39H,9,17-18,20-21H2,1-8H3/t22-,28-,32-,34-,35-,36+,37?,38-,39+,42+,43-,44-/m1/s1 3D Structure for NP0051066 (Cassinine) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C44H51NO17 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 865.8820 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 865.31570 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,3R,13R,18R,19S,20R,21R,22S,23R,24R,25R,26R)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-25-yl benzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,3R,13R,18R,19S,20R,21R,22S,23R,24R,25R,26R)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-25-yl benzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H]1CCC(=O)O[C@@H]2[C@@H](C)[C@@]34O[C@@](C)(COC(=O)C5=C1N=CC=C5)[C@@H]([C@H]3OC(=O)C1=CC=CC=C1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]4(COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H51NO17/c1-9-28-17-18-31(51)60-34-22(2)44-37(61-40(52)29-14-11-10-12-15-29)32(42(8,62-44)20-55-41(53)30-16-13-19-45-33(28)30)35(56-24(4)47)38(58-26(6)49)43(44,21-54-23(3)46)39(59-27(7)50)36(34)57-25(5)48/h10-16,19,22,28,32,34-39H,9,17-18,20-21H2,1-8H3/t22-,28-,32-,34-,35-,36+,37?,38-,39+,42+,43-,44-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DSIMUNJDGBYLQE-FZQYMPIWSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
