Showing NP-Card for zanthocadinanine A (NP0033680)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 17:37:53 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:03:37 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0033680 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | zanthocadinanine A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Zanthocadinanine A belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety. zanthocadinanine A is found in Zanthoxylum nitidum. zanthocadinanine A was first documented in 2008 (Yang, C. -H., et al.). Based on a literature review very few articles have been published on zanthocadinanine A. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0033680 (zanthocadinanine A)
Mrv1652306202119373D
88 94 0 0 0 0 999 V2000
1.0401 -4.5215 -6.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -4.0040 -5.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 -3.8554 -4.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 -4.0568 -4.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6142 -3.9145 -3.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 -3.5744 -2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5854 -3.3907 -2.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0925 -3.4908 -3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4439 -3.2800 -3.7379 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -2.2650 -4.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 -3.0571 -1.1054 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8630 -1.5506 -0.9503 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7612 -0.5060 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 -0.0073 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3330 1.0770 0.5389 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6801 2.1025 1.6694 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0097 1.4655 3.0586 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5043 2.5076 4.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1484 0.6745 3.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4489 3.1514 1.7810 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7392 3.8430 0.4526 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1025 2.8489 -0.6686 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3038 3.6302 -1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 2.0793 -0.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4950 2.7829 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 1.8394 -0.8012 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1106 0.8161 -1.9334 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1683 0.0009 -2.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0022 -3.6431 0.1636 N 0 0 2 0 0 0 0 0 0 0 0 0
2.4640 -4.9983 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6296 -3.4333 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2956 -3.4104 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6551 -3.2238 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1072 -3.0963 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2139 -3.1210 2.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6965 -2.9798 3.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7894 -2.9647 4.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 -3.0743 4.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 -3.2193 2.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1817 -3.2701 1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2836 -3.0120 5.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2339 -2.8442 6.2915 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0876 -2.8212 5.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -5.5096 -6.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 -4.6364 -7.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2379 -3.8240 -7.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 -4.3325 -5.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6756 -4.0994 -2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9686 -2.7164 -5.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6485 -1.7485 -4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9497 -1.5166 -4.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 -3.5545 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5159 -1.4584 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 -1.2577 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 -0.4537 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5904 0.5561 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 2.6347 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 0.7728 2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3066 3.1181 3.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7015 3.1727 4.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 2.0113 4.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 -0.1020 2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1740 0.1807 4.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 1.3193 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3691 2.6825 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1789 3.9267 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1430 4.4269 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5450 4.5690 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9677 4.4895 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7748 3.0106 -2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3548 4.0172 -2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2745 2.0492 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4440 3.4794 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7853 3.3051 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 2.4218 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3474 1.3065 -2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 0.1437 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9376 -0.8203 -2.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 0.6227 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 -5.3322 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0744 -5.7181 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5583 -5.0384 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 -3.1599 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1727 -2.9577 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 -2.8689 3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 -3.2786 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3990 -1.9013 6.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2876 -3.6696 7.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
43 37 1 0 0 0 0
5 6 1 0 0 0 0
3 2 1 0 0 0 0
6 7 2 0 0 0 0
2 1 1 0 0 0 0
8 3 2 0 0 0 0
29 30 1 0 0 0 0
32 33 2 0 0 0 0
11 12 1 0 0 0 0
31 40 2 0 0 0 0
12 13 1 0 0 0 0
13 28 1 0 0 0 0
35 34 2 0 0 0 0
34 33 1 0 0 0 0
35 40 1 0 0 0 0
13 14 2 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
15 14 1 0 0 0 0
15 26 1 0 0 0 0
7 8 1 0 0 0 0
3 4 1 0 0 0 0
6 32 1 0 0 0 0
35 36 1 0 0 0 0
40 39 1 0 0 0 0
15 16 1 0 0 0 0
26 22 1 0 0 0 0
22 21 1 0 0 0 0
21 20 1 0 0 0 0
20 16 1 0 0 0 0
39 38 2 0 0 0 0
15 56 1 1 0 0 0
16 17 1 0 0 0 0
37 36 2 0 0 0 0
26 75 1 6 0 0 0
37 38 1 0 0 0 0
22 24 1 1 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
11 29 1 0 0 0 0
9 10 1 0 0 0 0
29 31 1 0 0 0 0
17 18 1 0 0 0 0
32 31 1 0 0 0 0
17 19 1 0 0 0 0
4 5 2 0 0 0 0
24 25 1 0 0 0 0
38 41 1 0 0 0 0
22 23 1 0 0 0 0
41 42 1 0 0 0 0
11 52 1 6 0 0 0
42 43 1 0 0 0 0
4 47 1 0 0 0 0
5 48 1 0 0 0 0
34 84 1 0 0 0 0
33 83 1 0 0 0 0
39 86 1 0 0 0 0
36 85 1 0 0 0 0
42 87 1 0 0 0 0
42 88 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
30 80 1 0 0 0 0
30 81 1 0 0 0 0
30 82 1 0 0 0 0
12 53 1 0 0 0 0
12 54 1 0 0 0 0
28 78 1 0 0 0 0
28 79 1 0 0 0 0
27 76 1 0 0 0 0
27 77 1 0 0 0 0
14 55 1 0 0 0 0
21 67 1 0 0 0 0
21 68 1 0 0 0 0
20 65 1 0 0 0 0
20 66 1 0 0 0 0
16 57 1 6 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
18 61 1 0 0 0 0
19 62 1 0 0 0 0
19 63 1 0 0 0 0
19 64 1 0 0 0 0
25 72 1 0 0 0 0
25 73 1 0 0 0 0
25 74 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
23 71 1 0 0 0 0
17 58 1 6 0 0 0
M END
3D MOL for NP0033680 (zanthocadinanine A)
RDKit 3D
88 94 0 0 0 0 0 0 0 0999 V2000
1.0401 -4.5215 -6.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -4.0040 -5.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 -3.8554 -4.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 -4.0568 -4.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6142 -3.9145 -3.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 -3.5744 -2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5854 -3.3907 -2.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0925 -3.4908 -3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4439 -3.2800 -3.7379 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -2.2650 -4.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 -3.0571 -1.1054 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8630 -1.5506 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 -0.5060 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 -0.0073 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3330 1.0770 0.5389 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6801 2.1025 1.6694 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0097 1.4655 3.0586 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5043 2.5076 4.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1484 0.6745 3.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4489 3.1514 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7392 3.8430 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1025 2.8489 -0.6686 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3038 3.6302 -1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 2.0793 -0.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4950 2.7829 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 1.8394 -0.8012 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1106 0.8161 -1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1683 0.0009 -2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0022 -3.6431 0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4640 -4.9983 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6296 -3.4333 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2956 -3.4104 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6551 -3.2238 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1072 -3.0963 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2139 -3.1210 2.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6965 -2.9798 3.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7894 -2.9647 4.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 -3.0743 4.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 -3.2193 2.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1817 -3.2701 1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2836 -3.0120 5.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2339 -2.8442 6.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0876 -2.8212 5.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -5.5096 -6.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 -4.6364 -7.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2379 -3.8240 -7.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 -4.3325 -5.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6756 -4.0994 -2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9686 -2.7164 -5.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6485 -1.7485 -4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9497 -1.5166 -4.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 -3.5545 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5159 -1.4584 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 -1.2577 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 -0.4537 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5904 0.5561 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 2.6347 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 0.7728 2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3066 3.1181 3.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7015 3.1727 4.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 2.0113 4.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 -0.1020 2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1740 0.1807 4.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 1.3193 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3691 2.6825 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1789 3.9267 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1430 4.4269 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5450 4.5690 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9677 4.4895 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7748 3.0106 -2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3548 4.0172 -2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2745 2.0492 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4440 3.4794 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7853 3.3051 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 2.4218 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3474 1.3065 -2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 0.1437 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9376 -0.8203 -2.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 0.6227 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 -5.3322 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0744 -5.7181 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5583 -5.0384 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 -3.1599 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1727 -2.9577 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 -2.8689 3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 -3.2786 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3990 -1.9013 6.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2876 -3.6696 7.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
43 37 1 0
5 6 1 0
3 2 1 0
6 7 2 0
2 1 1 0
8 3 2 0
29 30 1 0
32 33 2 0
11 12 1 0
31 40 2 0
12 13 1 0
13 28 1 0
35 34 2 0
34 33 1 0
35 40 1 0
13 14 2 0
28 27 1 0
27 26 1 0
15 14 1 0
15 26 1 0
7 8 1 0
3 4 1 0
6 32 1 0
35 36 1 0
40 39 1 0
15 16 1 0
26 22 1 0
22 21 1 0
21 20 1 0
20 16 1 0
39 38 2 0
15 56 1 1
16 17 1 0
37 36 2 0
26 75 1 6
37 38 1 0
22 24 1 1
7 11 1 0
8 9 1 0
11 29 1 0
9 10 1 0
29 31 1 0
17 18 1 0
32 31 1 0
17 19 1 0
4 5 2 0
24 25 1 0
38 41 1 0
22 23 1 0
41 42 1 0
11 52 1 6
42 43 1 0
4 47 1 0
5 48 1 0
34 84 1 0
33 83 1 0
39 86 1 0
36 85 1 0
42 87 1 0
42 88 1 0
1 44 1 0
1 45 1 0
1 46 1 0
30 80 1 0
30 81 1 0
30 82 1 0
12 53 1 0
12 54 1 0
28 78 1 0
28 79 1 0
27 76 1 0
27 77 1 0
14 55 1 0
21 67 1 0
21 68 1 0
20 65 1 0
20 66 1 0
16 57 1 6
10 49 1 0
10 50 1 0
10 51 1 0
18 59 1 0
18 60 1 0
18 61 1 0
19 62 1 0
19 63 1 0
19 64 1 0
25 72 1 0
25 73 1 0
25 74 1 0
23 69 1 0
23 70 1 0
23 71 1 0
17 58 1 6
M END
3D SDF for NP0033680 (zanthocadinanine A)
Mrv1652306202119373D
88 94 0 0 0 0 999 V2000
1.0401 -4.5215 -6.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -4.0040 -5.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 -3.8554 -4.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 -4.0568 -4.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6142 -3.9145 -3.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 -3.5744 -2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5854 -3.3907 -2.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0925 -3.4908 -3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4439 -3.2800 -3.7379 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -2.2650 -4.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 -3.0571 -1.1054 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8630 -1.5506 -0.9503 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7612 -0.5060 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 -0.0073 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3330 1.0770 0.5389 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6801 2.1025 1.6694 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0097 1.4655 3.0586 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5043 2.5076 4.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1484 0.6745 3.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4489 3.1514 1.7810 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7392 3.8430 0.4526 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1025 2.8489 -0.6686 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3038 3.6302 -1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 2.0793 -0.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4950 2.7829 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 1.8394 -0.8012 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1106 0.8161 -1.9334 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1683 0.0009 -2.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0022 -3.6431 0.1636 N 0 0 2 0 0 0 0 0 0 0 0 0
2.4640 -4.9983 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6296 -3.4333 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2956 -3.4104 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6551 -3.2238 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1072 -3.0963 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2139 -3.1210 2.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6965 -2.9798 3.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7894 -2.9647 4.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 -3.0743 4.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 -3.2193 2.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1817 -3.2701 1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2836 -3.0120 5.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2339 -2.8442 6.2915 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0876 -2.8212 5.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -5.5096 -6.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 -4.6364 -7.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2379 -3.8240 -7.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 -4.3325 -5.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6756 -4.0994 -2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9686 -2.7164 -5.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6485 -1.7485 -4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9497 -1.5166 -4.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 -3.5545 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5159 -1.4584 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 -1.2577 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 -0.4537 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5904 0.5561 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 2.6347 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 0.7728 2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3066 3.1181 3.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7015 3.1727 4.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 2.0113 4.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 -0.1020 2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1740 0.1807 4.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 1.3193 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3691 2.6825 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1789 3.9267 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1430 4.4269 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5450 4.5690 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9677 4.4895 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7748 3.0106 -2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3548 4.0172 -2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2745 2.0492 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4440 3.4794 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7853 3.3051 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 2.4218 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3474 1.3065 -2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 0.1437 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9376 -0.8203 -2.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 0.6227 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 -5.3322 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0744 -5.7181 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5583 -5.0384 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 -3.1599 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1727 -2.9577 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 -2.8689 3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 -3.2786 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3990 -1.9013 6.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2876 -3.6696 7.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
43 37 1 0 0 0 0
5 6 1 0 0 0 0
3 2 1 0 0 0 0
6 7 2 0 0 0 0
2 1 1 0 0 0 0
8 3 2 0 0 0 0
29 30 1 0 0 0 0
32 33 2 0 0 0 0
11 12 1 0 0 0 0
31 40 2 0 0 0 0
12 13 1 0 0 0 0
13 28 1 0 0 0 0
35 34 2 0 0 0 0
34 33 1 0 0 0 0
35 40 1 0 0 0 0
13 14 2 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
15 14 1 0 0 0 0
15 26 1 0 0 0 0
7 8 1 0 0 0 0
3 4 1 0 0 0 0
6 32 1 0 0 0 0
35 36 1 0 0 0 0
40 39 1 0 0 0 0
15 16 1 0 0 0 0
26 22 1 0 0 0 0
22 21 1 0 0 0 0
21 20 1 0 0 0 0
20 16 1 0 0 0 0
39 38 2 0 0 0 0
15 56 1 1 0 0 0
16 17 1 0 0 0 0
37 36 2 0 0 0 0
26 75 1 6 0 0 0
37 38 1 0 0 0 0
22 24 1 1 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
11 29 1 0 0 0 0
9 10 1 0 0 0 0
29 31 1 0 0 0 0
17 18 1 0 0 0 0
32 31 1 0 0 0 0
17 19 1 0 0 0 0
4 5 2 0 0 0 0
24 25 1 0 0 0 0
38 41 1 0 0 0 0
22 23 1 0 0 0 0
41 42 1 0 0 0 0
11 52 1 6 0 0 0
42 43 1 0 0 0 0
4 47 1 0 0 0 0
5 48 1 0 0 0 0
34 84 1 0 0 0 0
33 83 1 0 0 0 0
39 86 1 0 0 0 0
36 85 1 0 0 0 0
42 87 1 0 0 0 0
42 88 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
30 80 1 0 0 0 0
30 81 1 0 0 0 0
30 82 1 0 0 0 0
12 53 1 0 0 0 0
12 54 1 0 0 0 0
28 78 1 0 0 0 0
28 79 1 0 0 0 0
27 76 1 0 0 0 0
27 77 1 0 0 0 0
14 55 1 0 0 0 0
21 67 1 0 0 0 0
21 68 1 0 0 0 0
20 65 1 0 0 0 0
20 66 1 0 0 0 0
16 57 1 6 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
18 61 1 0 0 0 0
19 62 1 0 0 0 0
19 63 1 0 0 0 0
19 64 1 0 0 0 0
25 72 1 0 0 0 0
25 73 1 0 0 0 0
25 74 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
23 71 1 0 0 0 0
17 58 1 6 0 0 0
M END
> <DATABASE_ID>
NP0033680
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C1=C([H])C2=C(C(OC([H])([H])[H])=C1OC([H])([H])[H])[C@]([H])(N(C1=C3C([H])=C4OC([H])([H])OC4=C([H])C3=C([H])C([H])=C21)C([H])([H])[H])C([H])([H])C1=C([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@](OC([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29+,30+,37-/m0/s1
> <INCHI_KEY>
RDACIPRKFVDYFL-XXZQSUMOSA-N
> <FORMULA>
C37H45NO5
> <MOLECULAR_WEIGHT>
583.769
> <EXACT_MASS>
583.329773553
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
88
> <JCHEM_AVERAGE_POLARIZABILITY>
66.1758670152916
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(20R)-20-{[(4aR,5S,8S,8aR)-5-methoxy-5-methyl-8-(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1,3,8,10,12,14(19),15,17-octaene
> <ALOGPS_LOGP>
7.00
> <JCHEM_LOGP>
7.545190675666667
> <ALOGPS_LOGS>
-6.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
2.384383203058319
> <JCHEM_POLAR_SURFACE_AREA>
49.39
> <JCHEM_REFRACTIVITY>
171.44119999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.76e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(20R)-20-{[(4aR,5S,8S,8aR)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1,3,8,10,12,14(19),15,17-octaene
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0033680 (zanthocadinanine A)
RDKit 3D
88 94 0 0 0 0 0 0 0 0999 V2000
1.0401 -4.5215 -6.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -4.0040 -5.8810 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 -3.8554 -4.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1001 -4.0568 -4.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6142 -3.9145 -3.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 -3.5744 -2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5854 -3.3907 -2.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0925 -3.4908 -3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4439 -3.2800 -3.7379 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -2.2650 -4.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4990 -3.0571 -1.1054 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8630 -1.5506 -0.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 -0.5060 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3785 -0.0073 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3330 1.0770 0.5389 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6801 2.1025 1.6694 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0097 1.4655 3.0586 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5043 2.5076 4.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1484 0.6745 3.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4489 3.1514 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7392 3.8430 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1025 2.8489 -0.6686 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3038 3.6302 -1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 2.0793 -0.3534 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4950 2.7829 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 1.8394 -0.8012 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1106 0.8161 -1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1683 0.0009 -2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0022 -3.6431 0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4640 -4.9983 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6296 -3.4333 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2956 -3.4104 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6551 -3.2238 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1072 -3.0963 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2139 -3.1210 2.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6965 -2.9798 3.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7894 -2.9647 4.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 -3.0743 4.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 -3.2193 2.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1817 -3.2701 1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2836 -3.0120 5.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2339 -2.8442 6.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0876 -2.8212 5.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -5.5096 -6.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6800 -4.6364 -7.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2379 -3.8240 -7.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7949 -4.3325 -5.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6756 -4.0994 -2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9686 -2.7164 -5.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6485 -1.7485 -4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9497 -1.5166 -4.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 -3.5545 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5159 -1.4584 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 -1.2577 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 -0.4537 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5904 0.5561 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 2.6347 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8481 0.7728 2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3066 3.1181 3.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7015 3.1727 4.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 2.0113 4.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 -0.1020 2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1740 0.1807 4.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9947 1.3193 3.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3691 2.6825 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1789 3.9267 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1430 4.4269 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5450 4.5690 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9677 4.4895 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7748 3.0106 -2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3548 4.0172 -2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2745 2.0492 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4440 3.4794 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7853 3.3051 -1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9811 2.4218 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3474 1.3065 -2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 0.1437 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9376 -0.8203 -2.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 0.6227 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1653 -5.3322 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0744 -5.7181 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5583 -5.0384 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 -3.1599 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1727 -2.9577 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 -2.8689 3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 -3.2786 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3990 -1.9013 6.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2876 -3.6696 7.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
43 37 1 0
5 6 1 0
3 2 1 0
6 7 2 0
2 1 1 0
8 3 2 0
29 30 1 0
32 33 2 0
11 12 1 0
31 40 2 0
12 13 1 0
13 28 1 0
35 34 2 0
34 33 1 0
35 40 1 0
13 14 2 0
28 27 1 0
27 26 1 0
15 14 1 0
15 26 1 0
7 8 1 0
3 4 1 0
6 32 1 0
35 36 1 0
40 39 1 0
15 16 1 0
26 22 1 0
22 21 1 0
21 20 1 0
20 16 1 0
39 38 2 0
15 56 1 1
16 17 1 0
37 36 2 0
26 75 1 6
37 38 1 0
22 24 1 1
7 11 1 0
8 9 1 0
11 29 1 0
9 10 1 0
29 31 1 0
17 18 1 0
32 31 1 0
17 19 1 0
4 5 2 0
24 25 1 0
38 41 1 0
22 23 1 0
41 42 1 0
11 52 1 6
42 43 1 0
4 47 1 0
5 48 1 0
34 84 1 0
33 83 1 0
39 86 1 0
36 85 1 0
42 87 1 0
42 88 1 0
1 44 1 0
1 45 1 0
1 46 1 0
30 80 1 0
30 81 1 0
30 82 1 0
12 53 1 0
12 54 1 0
28 78 1 0
28 79 1 0
27 76 1 0
27 77 1 0
14 55 1 0
21 67 1 0
21 68 1 0
20 65 1 0
20 66 1 0
16 57 1 6
10 49 1 0
10 50 1 0
10 51 1 0
18 59 1 0
18 60 1 0
18 61 1 0
19 62 1 0
19 63 1 0
19 64 1 0
25 72 1 0
25 73 1 0
25 74 1 0
23 69 1 0
23 70 1 0
23 71 1 0
17 58 1 6
M END
PDB for NP0033680 (zanthocadinanine A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 1.040 -4.521 -6.935 0.00 0.00 C+0 HETATM 2 O UNK 0 1.841 -4.004 -5.881 0.00 0.00 O+0 HETATM 3 C UNK 0 1.256 -3.855 -4.652 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.100 -4.057 -4.399 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.614 -3.914 -3.104 0.00 0.00 C+0 HETATM 6 C UNK 0 0.208 -3.574 -2.018 0.00 0.00 C+0 HETATM 7 C UNK 0 1.585 -3.391 -2.269 0.00 0.00 C+0 HETATM 8 C UNK 0 2.092 -3.491 -3.583 0.00 0.00 C+0 HETATM 9 O UNK 0 3.444 -3.280 -3.738 0.00 0.00 O+0 HETATM 10 C UNK 0 3.745 -2.265 -4.696 0.00 0.00 C+0 HETATM 11 C UNK 0 2.499 -3.057 -1.105 0.00 0.00 C+0 HETATM 12 C UNK 0 2.863 -1.551 -0.950 0.00 0.00 C+0 HETATM 13 C UNK 0 1.761 -0.506 -0.844 0.00 0.00 C+0 HETATM 14 C UNK 0 1.379 -0.007 0.347 0.00 0.00 C+0 HETATM 15 C UNK 0 0.333 1.077 0.539 0.00 0.00 C+0 HETATM 16 C UNK 0 0.680 2.103 1.669 0.00 0.00 C+0 HETATM 17 C UNK 0 1.010 1.466 3.059 0.00 0.00 C+0 HETATM 18 C UNK 0 1.504 2.508 4.071 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.148 0.675 3.670 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.449 3.151 1.781 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.739 3.843 0.453 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.103 2.849 -0.669 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.304 3.630 -1.980 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.275 2.079 -0.353 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.495 2.783 -0.185 0.00 0.00 C+0 HETATM 26 C UNK 0 0.077 1.839 -0.801 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.111 0.816 -1.933 0.00 0.00 C+0 HETATM 28 C UNK 0 1.168 0.001 -2.133 0.00 0.00 C+0 HETATM 29 N UNK 0 2.002 -3.643 0.164 0.00 0.00 N+0 HETATM 30 C UNK 0 2.464 -4.998 0.469 0.00 0.00 C+0 HETATM 31 C UNK 0 0.630 -3.433 0.446 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.296 -3.410 -0.633 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.655 -3.224 -0.341 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.107 -3.096 0.974 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.214 -3.121 2.046 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.696 -2.980 3.360 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.789 -2.965 4.395 0.00 0.00 C+0 HETATM 38 C UNK 0 0.557 -3.074 4.170 0.00 0.00 C+0 HETATM 39 C UNK 0 1.066 -3.219 2.898 0.00 0.00 C+0 HETATM 40 C UNK 0 0.182 -3.270 1.793 0.00 0.00 C+0 HETATM 41 O UNK 0 1.284 -3.012 5.317 0.00 0.00 O+0 HETATM 42 C UNK 0 0.234 -2.844 6.292 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.088 -2.821 5.713 0.00 0.00 O+0 HETATM 44 H UNK 0 0.641 -5.510 -6.683 0.00 0.00 H+0 HETATM 45 H UNK 0 1.680 -4.636 -7.815 0.00 0.00 H+0 HETATM 46 H UNK 0 0.238 -3.824 -7.197 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.795 -4.332 -5.185 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.676 -4.099 -2.962 0.00 0.00 H+0 HETATM 49 H UNK 0 3.969 -2.716 -5.667 0.00 0.00 H+0 HETATM 50 H UNK 0 4.649 -1.749 -4.356 0.00 0.00 H+0 HETATM 51 H UNK 0 2.950 -1.517 -4.789 0.00 0.00 H+0 HETATM 52 H UNK 0 3.460 -3.555 -1.300 0.00 0.00 H+0 HETATM 53 H UNK 0 3.516 -1.458 -0.070 0.00 0.00 H+0 HETATM 54 H UNK 0 3.499 -1.258 -1.797 0.00 0.00 H+0 HETATM 55 H UNK 0 1.808 -0.454 1.240 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.590 0.556 0.826 0.00 0.00 H+0 HETATM 57 H UNK 0 1.589 2.635 1.350 0.00 0.00 H+0 HETATM 58 H UNK 0 1.848 0.773 2.928 0.00 0.00 H+0 HETATM 59 H UNK 0 2.307 3.118 3.644 0.00 0.00 H+0 HETATM 60 H UNK 0 0.702 3.173 4.404 0.00 0.00 H+0 HETATM 61 H UNK 0 1.905 2.011 4.962 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.504 -0.102 2.989 0.00 0.00 H+0 HETATM 63 H UNK 0 0.174 0.181 4.593 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.995 1.319 3.925 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.369 2.683 2.147 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.179 3.927 2.506 0.00 0.00 H+0 HETATM 67 H UNK 0 0.143 4.427 0.158 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.545 4.569 0.609 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.968 4.489 -1.831 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.775 3.011 -2.750 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.355 4.017 -2.366 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.274 2.049 0.040 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.444 3.479 0.654 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.785 3.305 -1.100 0.00 0.00 H+0 HETATM 75 H UNK 0 0.981 2.422 -1.039 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.347 1.307 -2.883 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.947 0.144 -1.704 0.00 0.00 H+0 HETATM 78 H UNK 0 0.938 -0.820 -2.815 0.00 0.00 H+0 HETATM 79 H UNK 0 1.920 0.623 -2.636 0.00 0.00 H+0 HETATM 80 H UNK 0 2.165 -5.332 1.468 0.00 0.00 H+0 HETATM 81 H UNK 0 2.074 -5.718 -0.260 0.00 0.00 H+0 HETATM 82 H UNK 0 3.558 -5.038 0.436 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.395 -3.160 -1.133 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.173 -2.958 1.146 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.755 -2.869 3.569 0.00 0.00 H+0 HETATM 86 H UNK 0 2.140 -3.279 2.755 0.00 0.00 H+0 HETATM 87 H UNK 0 0.399 -1.901 6.826 0.00 0.00 H+0 HETATM 88 H UNK 0 0.288 -3.670 7.011 0.00 0.00 H+0 CONECT 1 2 44 45 46 CONECT 2 3 1 CONECT 3 2 8 4 CONECT 4 3 5 47 CONECT 5 6 4 48 CONECT 6 5 7 32 CONECT 7 6 8 11 CONECT 8 3 7 9 CONECT 9 8 10 CONECT 10 9 49 50 51 CONECT 11 12 7 29 52 CONECT 12 11 13 53 54 CONECT 13 12 28 14 CONECT 14 13 15 55 CONECT 15 14 26 16 56 CONECT 16 15 20 17 57 CONECT 17 16 18 19 58 CONECT 18 17 59 60 61 CONECT 19 17 62 63 64 CONECT 20 21 16 65 66 CONECT 21 22 20 67 68 CONECT 22 26 21 24 23 CONECT 23 22 69 70 71 CONECT 24 22 25 CONECT 25 24 72 73 74 CONECT 26 27 15 22 75 CONECT 27 28 26 76 77 CONECT 28 13 27 78 79 CONECT 29 30 11 31 CONECT 30 29 80 81 82 CONECT 31 40 29 32 CONECT 32 33 6 31 CONECT 33 32 34 83 CONECT 34 35 33 84 CONECT 35 34 40 36 CONECT 36 35 37 85 CONECT 37 43 36 38 CONECT 38 39 37 41 CONECT 39 40 38 86 CONECT 40 31 35 39 CONECT 41 38 42 CONECT 42 41 43 87 88 CONECT 43 37 42 CONECT 44 1 CONECT 45 1 CONECT 46 1 CONECT 47 4 CONECT 48 5 CONECT 49 10 CONECT 50 10 CONECT 51 10 CONECT 52 11 CONECT 53 12 CONECT 54 12 CONECT 55 14 CONECT 56 15 CONECT 57 16 CONECT 58 17 CONECT 59 18 CONECT 60 18 CONECT 61 18 CONECT 62 19 CONECT 63 19 CONECT 64 19 CONECT 65 20 CONECT 66 20 CONECT 67 21 CONECT 68 21 CONECT 69 23 CONECT 70 23 CONECT 71 23 CONECT 72 25 CONECT 73 25 CONECT 74 25 CONECT 75 26 CONECT 76 27 CONECT 77 27 CONECT 78 28 CONECT 79 28 CONECT 80 30 CONECT 81 30 CONECT 82 30 CONECT 83 33 CONECT 84 34 CONECT 85 36 CONECT 86 39 CONECT 87 42 CONECT 88 42 MASTER 0 0 0 0 0 0 0 0 88 0 188 0 END SMILES for NP0033680 (zanthocadinanine A)[H]C1=C([H])C2=C(C(OC([H])([H])[H])=C1OC([H])([H])[H])[C@]([H])(N(C1=C3C([H])=C4OC([H])([H])OC4=C([H])C3=C([H])C([H])=C21)C([H])([H])[H])C([H])([H])C1=C([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@](OC([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0033680 (zanthocadinanine A)InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29+,30+,37-/m0/s1 3D Structure for NP0033680 (zanthocadinanine A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C37H45NO5 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 583.7690 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 583.32977 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (20R)-20-{[(4aR,5S,8S,8aR)-5-methoxy-5-methyl-8-(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1,3,8,10,12,14(19),15,17-octaene | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (20R)-20-{[(4aR,5S,8S,8aR)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl}-17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{14,19}]henicosa-1,3,8,10,12,14(19),15,17-octaene | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C1=C([H])C2=C(C(OC([H])([H])[H])=C1OC([H])([H])[H])[C@]([H])(N(C1=C3C([H])=C4OC([H])([H])OC4=C([H])C3=C([H])C([H])=C21)C([H])([H])[H])C([H])([H])C1=C([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@](OC([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29+,30+,37-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RDACIPRKFVDYFL-XXZQSUMOSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Alkaloids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Benzophenanthridine alkaloids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Dihydrobenzophenanthridine alkaloids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Dihydrobenzophenanthridine alkaloids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 23340708 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44567550 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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