Showing NP-Card for cortistatin J (NP0025170)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:21:43 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:55 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025170 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | cortistatin J | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | cortistatin J is found in Corticium simplex. cortistatin J was first documented in 2007 (Aoki, S., et al.). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0025170 (cortistatin J)
Mrv1652306192119213D
67 73 0 0 0 0 999 V2000
-2.5555 -5.4089 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2872 -4.2133 1.8494 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.4255 -4.6538 2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7119 -3.3696 0.7017 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5245 -2.1703 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0775 -0.9053 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 -0.5570 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2793 0.7157 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8951 0.9916 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 2.2489 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9500 2.5901 -0.2098 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9325 1.4016 -0.1173 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4648 1.2979 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 1.4395 -1.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1823 2.4599 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0540 3.7325 -1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0302 4.7160 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1660 4.4552 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1604 5.4189 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2539 5.0903 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4251 3.8880 1.0316 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4529 2.9702 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3088 3.1880 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3182 2.2046 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 -0.0445 -1.2989 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3083 -0.8905 -0.8561 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1984 0.1282 -0.6045 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0218 -0.2595 0.2375 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2215 -1.0002 1.5680 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8591 -2.0802 1.6058 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7807 -1.7015 0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5511 -2.8597 -0.1833 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8292 -1.1925 -0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3063 -6.0475 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 -5.1531 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1346 -6.0068 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9145 -3.8100 3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0882 -5.3102 3.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1718 -5.1975 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3633 -3.9712 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5556 -2.3599 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7458 -0.1092 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 1.5483 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 3.0935 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8658 2.9387 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3266 3.4391 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1014 0.4207 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 2.1828 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 1.2518 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6431 1.6896 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 3.9724 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8936 5.6881 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0902 6.4084 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0456 5.8111 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6265 2.0143 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4432 1.2397 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7915 -0.2659 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3797 -0.3113 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 -1.6131 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 -1.4590 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 0.3447 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 -1.4738 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1356 -0.3402 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3831 -3.0504 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -2.1309 2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 -2.5126 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8675 -3.6587 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
22 21 1 0 0 0 0
6 5 2 0 0 0 0
5 4 1 0 0 0 0
4 32 1 0 0 0 0
31 32 1 6 0 0 0
12 27 1 0 0 0 0
18 17 1 0 0 0 0
21 20 2 0 0 0 0
17 16 2 0 0 0 0
20 19 1 0 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
25 14 1 0 0 0 0
14 12 1 0 0 0 0
19 18 2 0 0 0 0
12 13 1 1 0 0 0
4 2 1 0 0 0 0
14 15 1 0 0 0 0
31 33 1 0 0 0 0
7 31 1 0 0 0 0
10 9 2 0 0 0 0
15 24 2 0 0 0 0
18 23 1 0 0 0 0
10 11 1 0 0 0 0
28 27 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
28 29 1 1 0 0 0
28 9 1 0 0 0 0
12 11 1 0 0 0 0
9 8 1 0 0 0 0
7 6 1 0 0 0 0
8 7 2 0 0 0 0
28 33 1 0 0 0 0
24 23 1 0 0 0 0
27 61 1 6 0 0 0
23 22 2 0 0 0 0
2 1 1 0 0 0 0
16 15 1 0 0 0 0
2 3 1 0 0 0 0
16 51 1 0 0 0 0
24 56 1 0 0 0 0
17 52 1 0 0 0 0
22 55 1 0 0 0 0
20 54 1 0 0 0 0
19 53 1 0 0 0 0
14 50 1 6 0 0 0
10 44 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
6 42 1 0 0 0 0
5 41 1 0 0 0 0
4 40 1 6 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
8 43 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
3 37 1 0 0 0 0
3 38 1 0 0 0 0
3 39 1 0 0 0 0
M END
3D MOL for NP0025170 (cortistatin J)
RDKit 3D
67 73 0 0 0 0 0 0 0 0999 V2000
-2.5555 -5.4089 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2872 -4.2133 1.8494 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4255 -4.6538 2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7119 -3.3696 0.7017 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5245 -2.1703 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0775 -0.9053 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 -0.5570 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2793 0.7157 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8951 0.9916 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 2.2489 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9500 2.5901 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 1.4016 -0.1173 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4648 1.2979 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 1.4395 -1.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1823 2.4599 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0540 3.7325 -1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0302 4.7160 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1660 4.4552 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1604 5.4189 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2539 5.0903 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4251 3.8880 1.0316 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4529 2.9702 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3088 3.1880 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3182 2.2046 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 -0.0445 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3083 -0.8905 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 0.1282 -0.6045 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0218 -0.2595 0.2375 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2215 -1.0002 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8591 -2.0802 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7807 -1.7015 0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5511 -2.8597 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 -1.1925 -0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3063 -6.0475 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 -5.1531 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1346 -6.0068 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9145 -3.8100 3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0882 -5.3102 3.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1718 -5.1975 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3633 -3.9712 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5556 -2.3599 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7458 -0.1092 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 1.5483 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 3.0935 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8658 2.9387 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3266 3.4391 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1014 0.4207 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 2.1828 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 1.2518 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6431 1.6896 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 3.9724 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8936 5.6881 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0902 6.4084 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0456 5.8111 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6265 2.0143 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4432 1.2397 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7915 -0.2659 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3797 -0.3113 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 -1.6131 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 -1.4590 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 0.3447 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 -1.4738 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1356 -0.3402 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3831 -3.0504 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -2.1309 2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 -2.5126 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8675 -3.6587 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
22 21 1 0
6 5 2 0
5 4 1 0
4 32 1 0
31 32 1 6
12 27 1 0
18 17 1 0
21 20 2 0
17 16 2 0
20 19 1 0
27 26 1 0
26 25 1 0
25 14 1 0
14 12 1 0
19 18 2 0
12 13 1 1
4 2 1 0
14 15 1 0
31 33 1 0
7 31 1 0
10 9 2 0
15 24 2 0
18 23 1 0
10 11 1 0
28 27 1 0
31 30 1 0
30 29 1 0
28 29 1 1
28 9 1 0
12 11 1 0
9 8 1 0
7 6 1 0
8 7 2 0
28 33 1 0
24 23 1 0
27 61 1 6
23 22 2 0
2 1 1 0
16 15 1 0
2 3 1 0
16 51 1 0
24 56 1 0
17 52 1 0
22 55 1 0
20 54 1 0
19 53 1 0
14 50 1 6
10 44 1 0
11 45 1 0
11 46 1 0
6 42 1 0
5 41 1 0
4 40 1 6
32 66 1 0
32 67 1 0
26 59 1 0
26 60 1 0
25 57 1 0
25 58 1 0
13 47 1 0
13 48 1 0
13 49 1 0
30 64 1 0
30 65 1 0
29 62 1 0
29 63 1 0
8 43 1 0
1 34 1 0
1 35 1 0
1 36 1 0
3 37 1 0
3 38 1 0
3 39 1 0
M END
3D SDF for NP0025170 (cortistatin J)
Mrv1652306192119213D
67 73 0 0 0 0 999 V2000
-2.5555 -5.4089 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2872 -4.2133 1.8494 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.4255 -4.6538 2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7119 -3.3696 0.7017 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5245 -2.1703 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0775 -0.9053 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 -0.5570 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2793 0.7157 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8951 0.9916 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 2.2489 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9500 2.5901 -0.2098 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9325 1.4016 -0.1173 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4648 1.2979 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 1.4395 -1.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1823 2.4599 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0540 3.7325 -1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0302 4.7160 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1660 4.4552 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1604 5.4189 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2539 5.0903 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4251 3.8880 1.0316 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4529 2.9702 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3088 3.1880 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3182 2.2046 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 -0.0445 -1.2989 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3083 -0.8905 -0.8561 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1984 0.1282 -0.6045 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0218 -0.2595 0.2375 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2215 -1.0002 1.5680 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8591 -2.0802 1.6058 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7807 -1.7015 0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5511 -2.8597 -0.1833 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8292 -1.1925 -0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3063 -6.0475 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 -5.1531 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1346 -6.0068 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9145 -3.8100 3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0882 -5.3102 3.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1718 -5.1975 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3633 -3.9712 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5556 -2.3599 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7458 -0.1092 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 1.5483 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 3.0935 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8658 2.9387 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3266 3.4391 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1014 0.4207 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 2.1828 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 1.2518 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6431 1.6896 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 3.9724 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8936 5.6881 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0902 6.4084 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0456 5.8111 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6265 2.0143 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4432 1.2397 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7915 -0.2659 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3797 -0.3113 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 -1.6131 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 -1.4590 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 0.3447 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 -1.4738 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1356 -0.3402 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3831 -3.0504 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -2.1309 2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 -2.5126 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8675 -3.6587 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
22 21 1 0 0 0 0
6 5 2 0 0 0 0
5 4 1 0 0 0 0
4 32 1 0 0 0 0
31 32 1 6 0 0 0
12 27 1 0 0 0 0
18 17 1 0 0 0 0
21 20 2 0 0 0 0
17 16 2 0 0 0 0
20 19 1 0 0 0 0
27 26 1 0 0 0 0
26 25 1 0 0 0 0
25 14 1 0 0 0 0
14 12 1 0 0 0 0
19 18 2 0 0 0 0
12 13 1 1 0 0 0
4 2 1 0 0 0 0
14 15 1 0 0 0 0
31 33 1 0 0 0 0
7 31 1 0 0 0 0
10 9 2 0 0 0 0
15 24 2 0 0 0 0
18 23 1 0 0 0 0
10 11 1 0 0 0 0
28 27 1 0 0 0 0
31 30 1 0 0 0 0
30 29 1 0 0 0 0
28 29 1 1 0 0 0
28 9 1 0 0 0 0
12 11 1 0 0 0 0
9 8 1 0 0 0 0
7 6 1 0 0 0 0
8 7 2 0 0 0 0
28 33 1 0 0 0 0
24 23 1 0 0 0 0
27 61 1 6 0 0 0
23 22 2 0 0 0 0
2 1 1 0 0 0 0
16 15 1 0 0 0 0
2 3 1 0 0 0 0
16 51 1 0 0 0 0
24 56 1 0 0 0 0
17 52 1 0 0 0 0
22 55 1 0 0 0 0
20 54 1 0 0 0 0
19 53 1 0 0 0 0
14 50 1 6 0 0 0
10 44 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
6 42 1 0 0 0 0
5 41 1 0 0 0 0
4 40 1 6 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
8 43 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
3 37 1 0 0 0 0
3 38 1 0 0 0 0
3 39 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025170
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C1=NC([H])=C2C([H])=C(C([H])=C([H])C2=C1[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]34O[C@]5(C(C([H])=C([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C5([H])[H])=C([H])C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C4([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H34N2O/c1-28-12-10-24-17-23-6-7-25(32(2)3)18-29(23)13-14-30(24,33-29)27(28)9-8-26(28)21-5-4-20-11-15-31-19-22(20)16-21/h4-7,10-11,15-17,19,25-27H,8-9,12-14,18H2,1-3H3/t25-,26+,27+,28+,29+,30+/m0/s1
> <INCHI_KEY>
FJXAOLJCOASQTL-CLKLPDSKSA-N
> <FORMULA>
C30H34N2O
> <MOLECULAR_WEIGHT>
438.615
> <EXACT_MASS>
438.267113723
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
52.59526253187977
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,5S,6R,14R,16R)-5-(isoquinolin-7-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.0^{1,9}.0^{2,6}.0^{11,16}]nonadeca-8,10,12-trien-14-amine
> <ALOGPS_LOGP>
5.58
> <JCHEM_LOGP>
4.311553983000001
> <ALOGPS_LOGS>
-6.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
9.082793294270378
> <JCHEM_POLAR_SURFACE_AREA>
25.360000000000003
> <JCHEM_REFRACTIVITY>
135.99339999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.71e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6R,14R,16R)-5-(isoquinolin-7-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.0^{1,9}.0^{2,6}.0^{11,16}]nonadeca-8,10,12-trien-14-amine
> <JCHEM_VEBER_RULE>
1
$$$$
3D-SDF for NP0025170 (cortistatin J)
RDKit 3D
67 73 0 0 0 0 0 0 0 0999 V2000
-2.5555 -5.4089 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2872 -4.2133 1.8494 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4255 -4.6538 2.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7119 -3.3696 0.7017 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5245 -2.1703 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0775 -0.9053 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 -0.5570 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2793 0.7157 0.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8951 0.9916 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 2.2489 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9500 2.5901 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 1.4016 -0.1173 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4648 1.2979 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 1.4395 -1.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1823 2.4599 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0540 3.7325 -1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0302 4.7160 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1660 4.4552 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1604 5.4189 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2539 5.0903 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4251 3.8880 1.0316 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4529 2.9702 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3088 3.1880 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3182 2.2046 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 -0.0445 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3083 -0.8905 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1984 0.1282 -0.6045 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0218 -0.2595 0.2375 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2215 -1.0002 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8591 -2.0802 1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7807 -1.7015 0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5511 -2.8597 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8292 -1.1925 -0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3063 -6.0475 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 -5.1531 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1346 -6.0068 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9145 -3.8100 3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0882 -5.3102 3.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1718 -5.1975 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3633 -3.9712 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5556 -2.3599 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7458 -0.1092 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 1.5483 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 3.0935 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8658 2.9387 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3266 3.4391 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1014 0.4207 1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 2.1828 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 1.2518 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6431 1.6896 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 3.9724 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8936 5.6881 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0902 6.4084 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0456 5.8111 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6265 2.0143 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4432 1.2397 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7915 -0.2659 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3797 -0.3113 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0230 -1.6131 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5764 -1.4590 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 0.3447 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 -1.4738 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1356 -0.3402 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3831 -3.0504 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3597 -2.1309 2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9743 -2.5126 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8675 -3.6587 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
22 21 1 0
6 5 2 0
5 4 1 0
4 32 1 0
31 32 1 6
12 27 1 0
18 17 1 0
21 20 2 0
17 16 2 0
20 19 1 0
27 26 1 0
26 25 1 0
25 14 1 0
14 12 1 0
19 18 2 0
12 13 1 1
4 2 1 0
14 15 1 0
31 33 1 0
7 31 1 0
10 9 2 0
15 24 2 0
18 23 1 0
10 11 1 0
28 27 1 0
31 30 1 0
30 29 1 0
28 29 1 1
28 9 1 0
12 11 1 0
9 8 1 0
7 6 1 0
8 7 2 0
28 33 1 0
24 23 1 0
27 61 1 6
23 22 2 0
2 1 1 0
16 15 1 0
2 3 1 0
16 51 1 0
24 56 1 0
17 52 1 0
22 55 1 0
20 54 1 0
19 53 1 0
14 50 1 6
10 44 1 0
11 45 1 0
11 46 1 0
6 42 1 0
5 41 1 0
4 40 1 6
32 66 1 0
32 67 1 0
26 59 1 0
26 60 1 0
25 57 1 0
25 58 1 0
13 47 1 0
13 48 1 0
13 49 1 0
30 64 1 0
30 65 1 0
29 62 1 0
29 63 1 0
8 43 1 0
1 34 1 0
1 35 1 0
1 36 1 0
3 37 1 0
3 38 1 0
3 39 1 0
M END
PDB for NP0025170 (cortistatin J)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.555 -5.409 1.410 0.00 0.00 C+0 HETATM 2 N UNK 0 -3.287 -4.213 1.849 0.00 0.00 N+0 HETATM 3 C UNK 0 -4.426 -4.654 2.668 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.712 -3.370 0.702 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.524 -2.170 1.157 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.077 -0.905 1.192 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.720 -0.557 0.833 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.279 0.716 0.814 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.895 0.992 0.451 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.447 2.249 0.260 0.00 0.00 C+0 HETATM 11 C UNK 0 0.950 2.590 -0.210 0.00 0.00 C+0 HETATM 12 C UNK 0 1.933 1.402 -0.117 0.00 0.00 C+0 HETATM 13 C UNK 0 2.465 1.298 1.330 0.00 0.00 C+0 HETATM 14 C UNK 0 3.087 1.440 -1.162 0.00 0.00 C+0 HETATM 15 C UNK 0 4.182 2.460 -0.934 0.00 0.00 C+0 HETATM 16 C UNK 0 4.054 3.732 -1.512 0.00 0.00 C+0 HETATM 17 C UNK 0 5.030 4.716 -1.325 0.00 0.00 C+0 HETATM 18 C UNK 0 6.166 4.455 -0.547 0.00 0.00 C+0 HETATM 19 C UNK 0 7.160 5.419 -0.340 0.00 0.00 C+0 HETATM 20 C UNK 0 8.254 5.090 0.446 0.00 0.00 C+0 HETATM 21 N UNK 0 8.425 3.888 1.032 0.00 0.00 N+0 HETATM 22 C UNK 0 7.453 2.970 0.818 0.00 0.00 C+0 HETATM 23 C UNK 0 6.309 3.188 0.046 0.00 0.00 C+0 HETATM 24 C UNK 0 5.318 2.205 -0.151 0.00 0.00 C+0 HETATM 25 C UNK 0 3.517 -0.045 -1.299 0.00 0.00 C+0 HETATM 26 C UNK 0 2.308 -0.891 -0.856 0.00 0.00 C+0 HETATM 27 C UNK 0 1.198 0.128 -0.605 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.022 -0.260 0.238 0.00 0.00 C+0 HETATM 29 C UNK 0 0.222 -1.000 1.568 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.859 -2.080 1.606 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.781 -1.702 0.449 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.551 -2.860 -0.183 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.829 -1.192 -0.523 0.00 0.00 O+0 HETATM 34 H UNK 0 -2.306 -6.048 2.265 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.594 -5.153 0.956 0.00 0.00 H+0 HETATM 36 H UNK 0 -3.135 -6.007 0.697 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.915 -3.810 3.166 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.088 -5.310 3.479 0.00 0.00 H+0 HETATM 39 H UNK 0 -5.172 -5.197 2.078 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.363 -3.971 0.052 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.556 -2.360 1.443 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.746 -0.109 1.510 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.933 1.548 1.054 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.120 3.094 0.392 0.00 0.00 H+0 HETATM 45 H UNK 0 0.866 2.939 -1.247 0.00 0.00 H+0 HETATM 46 H UNK 0 1.327 3.439 0.373 0.00 0.00 H+0 HETATM 47 H UNK 0 3.101 0.421 1.480 0.00 0.00 H+0 HETATM 48 H UNK 0 3.053 2.183 1.597 0.00 0.00 H+0 HETATM 49 H UNK 0 1.656 1.252 2.064 0.00 0.00 H+0 HETATM 50 H UNK 0 2.643 1.690 -2.139 0.00 0.00 H+0 HETATM 51 H UNK 0 3.185 3.972 -2.123 0.00 0.00 H+0 HETATM 52 H UNK 0 4.894 5.688 -1.794 0.00 0.00 H+0 HETATM 53 H UNK 0 7.090 6.408 -0.778 0.00 0.00 H+0 HETATM 54 H UNK 0 9.046 5.811 0.630 0.00 0.00 H+0 HETATM 55 H UNK 0 7.627 2.014 1.306 0.00 0.00 H+0 HETATM 56 H UNK 0 5.443 1.240 0.334 0.00 0.00 H+0 HETATM 57 H UNK 0 3.792 -0.266 -2.337 0.00 0.00 H+0 HETATM 58 H UNK 0 4.380 -0.311 -0.683 0.00 0.00 H+0 HETATM 59 H UNK 0 2.023 -1.613 -1.628 0.00 0.00 H+0 HETATM 60 H UNK 0 2.576 -1.459 0.038 0.00 0.00 H+0 HETATM 61 H UNK 0 0.799 0.345 -1.612 0.00 0.00 H+0 HETATM 62 H UNK 0 1.204 -1.474 1.631 0.00 0.00 H+0 HETATM 63 H UNK 0 0.136 -0.340 2.439 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.383 -3.050 1.420 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.360 -2.131 2.578 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.974 -2.513 -1.139 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.867 -3.659 -0.490 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 4 1 3 CONECT 3 2 37 38 39 CONECT 4 5 32 2 40 CONECT 5 6 4 41 CONECT 6 5 7 42 CONECT 7 31 6 8 CONECT 8 9 7 43 CONECT 9 10 28 8 CONECT 10 9 11 44 CONECT 11 10 12 45 46 CONECT 12 27 14 13 11 CONECT 13 12 47 48 49 CONECT 14 25 12 15 50 CONECT 15 14 24 16 CONECT 16 17 15 51 CONECT 17 18 16 52 CONECT 18 17 19 23 CONECT 19 20 18 53 CONECT 20 21 19 54 CONECT 21 22 20 CONECT 22 21 23 55 CONECT 23 18 24 22 CONECT 24 15 23 56 CONECT 25 26 14 57 58 CONECT 26 27 25 59 60 CONECT 27 12 26 28 61 CONECT 28 27 29 9 33 CONECT 29 30 28 62 63 CONECT 30 31 29 64 65 CONECT 31 32 33 7 30 CONECT 32 4 31 66 67 CONECT 33 31 28 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 3 CONECT 39 3 CONECT 40 4 CONECT 41 5 CONECT 42 6 CONECT 43 8 CONECT 44 10 CONECT 45 11 CONECT 46 11 CONECT 47 13 CONECT 48 13 CONECT 49 13 CONECT 50 14 CONECT 51 16 CONECT 52 17 CONECT 53 19 CONECT 54 20 CONECT 55 22 CONECT 56 24 CONECT 57 25 CONECT 58 25 CONECT 59 26 CONECT 60 26 CONECT 61 27 CONECT 62 29 CONECT 63 29 CONECT 64 30 CONECT 65 30 CONECT 66 32 CONECT 67 32 MASTER 0 0 0 0 0 0 0 0 67 0 146 0 END SMILES for NP0025170 (cortistatin J)[H]C1=NC([H])=C2C([H])=C(C([H])=C([H])C2=C1[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]34O[C@]5(C(C([H])=C([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C5([H])[H])=C([H])C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C4([H])[H] INCHI for NP0025170 (cortistatin J)InChI=1S/C30H34N2O/c1-28-12-10-24-17-23-6-7-25(32(2)3)18-29(23)13-14-30(24,33-29)27(28)9-8-26(28)21-5-4-20-11-15-31-19-22(20)16-21/h4-7,10-11,15-17,19,25-27H,8-9,12-14,18H2,1-3H3/t25-,26+,27+,28+,29+,30+/m0/s1 3D Structure for NP0025170 (cortistatin J) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C30H34N2O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 438.6150 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 438.26711 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,5S,6R,14R,16R)-5-(isoquinolin-7-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.0^{1,9}.0^{2,6}.0^{11,16}]nonadeca-8,10,12-trien-14-amine | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,5S,6R,14R,16R)-5-(isoquinolin-7-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.0^{1,9}.0^{2,6}.0^{11,16}]nonadeca-8,10,12-trien-14-amine | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C1=NC([H])=C2C([H])=C(C([H])=C([H])C2=C1[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]34O[C@]5(C(C([H])=C([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C5([H])[H])=C([H])C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C4([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H34N2O/c1-28-12-10-24-17-23-6-7-25(32(2)3)18-29(23)13-14-30(24,33-29)27(28)9-8-26(28)21-5-4-20-11-15-31-19-22(20)16-21/h4-7,10-11,15-17,19,25-27H,8-9,12-14,18H2,1-3H3/t25-,26+,27+,28+,29+,30+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FJXAOLJCOASQTL-CLKLPDSKSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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