Showing NP-Card for perochalasin B + epi-perochalasin B (NP0333715)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-08-09 23:58:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-16 20:05:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0333715 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/3194 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | perochalasin B + epi-perochalasin B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0333715 (perochalasin B + epi-perochalasin B)
Mrv2104 04242302312D
76 82 0 0 1 0 999 V2000
-1.3249 0.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 -0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5549 -1.0838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 -1.7513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2853 -1.4963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4291 -1.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2853 -0.6713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3716 0.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4291 -0.2588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4291 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 2.2162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5726 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 3.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 3.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 4.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 4.6912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8581 5.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 4.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 3.4537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3971 3.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0097 2.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 -0.6713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8581 -0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 -1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 -1.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4291 -1.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4291 -2.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3249 -2.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1319 -2.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3868 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1938 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 -3.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5528 -3.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8077 -4.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6839 -2.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2370 0.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4920 -0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0070 -1.0838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4920 -1.7513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2766 -1.4963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9911 -1.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2766 -0.6713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1903 0.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9911 -0.2588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9911 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7055 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7055 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4200 2.2162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1345 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4200 3.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7055 3.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7055 4.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4200 4.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4200 5.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1345 4.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1345 3.4537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9590 3.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5716 2.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7055 -0.6713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4200 -0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7055 -1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4200 -1.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9911 -1.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9911 -2.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2370 -2.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4300 -2.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1751 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3681 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8161 -3.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0091 -3.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7542 -4.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0710 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8780 -2.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 6 0 0 0
5 7 1 0 0 0 0
7 2 1 0 0 0 0
7 8 1 6 0 0 0
7 9 1 0 0 0 0
9 10 1 1 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
13 12 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
18 17 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
21 20 1 0 0 0 0
21 15 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 1 0 0 0
9 24 1 0 0 0 0
24 25 1 6 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
5 28 1 0 0 0 0
28 29 1 0 0 0 0
4 30 1 6 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 2 0 0 0 0
31 38 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
43 44 1 6 0 0 0
43 45 1 0 0 0 0
45 40 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 0 0 0 0
47 48 1 1 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
51 50 1 0 0 0 0
51 52 1 1 0 0 0
51 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
56 55 1 0 0 0 0
56 57 1 6 0 0 0
56 58 1 0 0 0 0
59 58 1 0 0 0 0
59 53 1 0 0 0 0
59 60 1 6 0 0 0
59 61 1 1 0 0 0
47 62 1 0 0 0 0
62 63 1 6 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
43 66 1 0 0 0 0
66 67 1 0 0 0 0
42 68 1 6 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
72 75 1 0 0 0 0
75 76 2 0 0 0 0
69 76 1 0 0 0 0
M END
3D SDF for NP0333715 (perochalasin B + epi-perochalasin B)
Mrv2104 04242302312D
76 82 0 0 1 0 999 V2000
-1.3249 0.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 -0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5549 -1.0838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 -1.7513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2853 -1.4963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4291 -1.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2853 -0.6713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3716 0.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4291 -0.2588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4291 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 2.2162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5726 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 3.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 3.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 4.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 4.6912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8581 5.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 4.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 3.4537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3971 3.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0097 2.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 -0.6713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8581 -0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 -1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 -1.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4291 -1.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4291 -2.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3249 -2.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1319 -2.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3868 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1938 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 -3.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5528 -3.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8077 -4.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6839 -2.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2370 0.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4920 -0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0070 -1.0838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4920 -1.7513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2766 -1.4963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9911 -1.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2766 -0.6713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1903 0.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9911 -0.2588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9911 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7055 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7055 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4200 2.2162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1345 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4200 3.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7055 3.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7055 4.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4200 4.6912 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4200 5.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1345 4.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1345 3.4537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9590 3.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5716 2.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7055 -0.6713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4200 -0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7055 -1.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4200 -1.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9911 -1.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9911 -2.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2370 -2.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4300 -2.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1751 -3.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3681 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8161 -3.0505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0091 -3.2220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7542 -4.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0710 -2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8780 -2.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
5 6 1 6 0 0 0
5 7 1 0 0 0 0
7 2 1 0 0 0 0
7 8 1 6 0 0 0
7 9 1 0 0 0 0
9 10 1 1 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
13 12 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
18 17 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
21 20 1 0 0 0 0
21 15 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 1 0 0 0
9 24 1 0 0 0 0
24 25 1 6 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
5 28 1 0 0 0 0
28 29 1 0 0 0 0
4 30 1 6 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 2 0 0 0 0
31 38 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
43 44 1 6 0 0 0
43 45 1 0 0 0 0
45 40 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 0 0 0 0
47 48 1 1 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
51 50 1 0 0 0 0
51 52 1 1 0 0 0
51 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
56 55 1 0 0 0 0
56 57 1 6 0 0 0
56 58 1 0 0 0 0
59 58 1 0 0 0 0
59 53 1 0 0 0 0
59 60 1 6 0 0 0
59 61 1 1 0 0 0
47 62 1 0 0 0 0
62 63 1 6 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 2 0 0 0 0
43 66 1 0 0 0 0
66 67 1 0 0 0 0
42 68 1 6 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
72 75 1 0 0 0 0
75 76 2 0 0 0 0
69 76 1 0 0 0 0
M END
> <DATABASE_ID>
NP0333715
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12[C@H](CC3=CC=C(OC)C=C3)NC(=O)[C@@]1(O)[C@@H](\C=C\C[C@H](C)C1=NO[C@@H](O)C[C@]1(C)O)[C@H](O)C(C)=C2C.[H][C@]12[C@H](CC3=CC=C(OC)C=C3)NC(=O)[C@@]1(O)[C@@H](\C=C\C[C@H](C)C1=NO[C@H](O)C[C@]1(C)O)[C@H](O)C(C)=C2C
> <INCHI_IDENTIFIER>
InChI=1S/2C28H38N2O7/c2*1-15(25-27(4,34)14-22(31)37-30-25)7-6-8-20-24(32)17(3)16(2)23-21(29-26(33)28(20,23)35)13-18-9-11-19(36-5)12-10-18/h2*6,8-12,15,20-24,31-32,34-35H,7,13-14H2,1-5H3,(H,29,33)/b2*8-6+/t15-,20-,21-,22+,23-,24+,27-,28+;15-,20-,21-,22-,23-,24+,27-,28+/m00/s1
> <INCHI_KEY>
NUKXKRDGCOLQGD-WOGZMJOASA-N
> <FORMULA>
C56H76N4O14
> <MOLECULAR_WEIGHT>
1029.238
> <EXACT_MASS>
1028.535803143
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
54.45434766472537
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,3aS,6S,7S,7aS)-7-[(1E,4S)-4-[(4S,6R)-4,6-dihydroxy-4-methyl-5,6-dihydro-4H-1,2-oxazin-3-yl]pent-1-en-1-yl]-6,7a-dihydroxy-3-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-isoindol-1-one; (3S,3aS,6S,7S,7aS)-7-[(1E,4S)-4-[(4S,6S)-4,6-dihydroxy-4-methyl-5,6-dihydro-4H-1,2-oxazin-3-yl]pent-1-en-1-yl]-6,7a-dihydroxy-3-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-isoindol-1-one
> <JCHEM_LOGP>
2.0259267889999992
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.173128616924572
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.509863185075496
> <JCHEM_PKA_STRONGEST_BASIC>
1.4040986138203673
> <JCHEM_POLAR_SURFACE_AREA>
140.84
> <JCHEM_REFRACTIVITY>
138.51799999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,6S,7S,7aS)-7-[(1E,4S)-4-[(4S,6R)-4,6-dihydroxy-4-methyl-5,6-dihydro-1,2-oxazin-3-yl]pent-1-en-1-yl]-6,7a-dihydroxy-3-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,3a,6,7-tetrahydro-2H-isoindol-1-one; (3S,3aS,6S,7S,7aS)-7-[(1E,4S)-4-[(4S,6S)-4,6-dihydroxy-4-methyl-5,6-dihydro-1,2-oxazin-3-yl]pent-1-en-1-yl]-6,7a-dihydroxy-3-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,3a,6,7-tetrahydro-2H-isoindol-1-one
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0333715 (perochalasin B + epi-perochalasin B)HEADER PROTEIN 24-APR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-APR-23 0 HETATM 1 O UNK 0 -2.473 0.687 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -1.997 -0.777 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -2.902 -2.023 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -1.997 -3.269 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.533 -2.793 0.000 0.00 0.00 C+0 HETATM 6 H UNK 0 0.801 -2.023 0.000 0.00 0.00 H+0 HETATM 7 C UNK 0 -0.533 -1.253 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.694 0.278 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 0.801 -0.483 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.801 1.057 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.135 1.827 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.135 3.367 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.468 4.137 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.802 3.367 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.468 5.677 0.000 0.00 0.00 C+0 HETATM 16 N UNK 0 2.135 6.447 0.000 0.00 0.00 N+0 HETATM 17 O UNK 0 2.135 7.987 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 3.468 8.757 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 3.468 10.297 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 4.802 7.987 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.802 6.447 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 6.341 6.393 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 5.618 5.141 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.135 -1.253 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 3.468 -0.483 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 2.135 -2.793 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.468 -3.563 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.801 -3.563 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.801 -5.103 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.473 -4.734 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.979 -5.054 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.455 -6.518 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.962 -6.839 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.992 -5.694 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -8.499 -6.014 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -8.974 -7.479 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.516 -4.230 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.010 -3.909 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 17.242 0.687 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 17.718 -0.777 0.000 0.00 0.00 C+0 HETATM 41 N UNK 0 16.813 -2.023 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 17.718 -3.269 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 19.183 -2.793 0.000 0.00 0.00 C+0 HETATM 44 H UNK 0 20.517 -2.023 0.000 0.00 0.00 H+0 HETATM 45 C UNK 0 19.183 -1.253 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 19.022 0.278 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 20.517 -0.483 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 20.517 1.057 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 21.850 1.827 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 21.850 3.367 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 23.184 4.137 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 24.518 3.367 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 23.184 5.677 0.000 0.00 0.00 C+0 HETATM 54 N UNK 0 21.850 6.447 0.000 0.00 0.00 N+0 HETATM 55 O UNK 0 21.850 7.987 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 23.184 8.757 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 23.184 10.297 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 24.518 7.987 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 24.518 6.447 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 26.057 6.393 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 25.334 5.141 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 21.850 -1.253 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 23.184 -0.483 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 21.850 -2.793 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 23.184 -3.563 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 20.517 -3.563 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 20.517 -5.103 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 17.242 -4.734 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 15.736 -5.054 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 15.260 -6.518 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 13.754 -6.839 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 12.723 -5.694 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 11.217 -6.014 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 10.741 -7.479 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 13.199 -4.230 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 14.706 -3.909 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 30 CONECT 5 4 6 7 28 CONECT 6 5 CONECT 7 5 2 8 9 CONECT 8 7 CONECT 9 7 10 24 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 21 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 15 22 23 CONECT 22 21 CONECT 23 21 CONECT 24 9 25 26 CONECT 25 24 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 5 29 CONECT 29 28 CONECT 30 4 31 CONECT 31 30 32 38 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 37 CONECT 35 34 36 CONECT 36 35 CONECT 37 34 38 CONECT 38 37 31 CONECT 39 40 CONECT 40 39 41 45 CONECT 41 40 42 CONECT 42 41 43 68 CONECT 43 42 44 45 66 CONECT 44 43 CONECT 45 43 40 46 47 CONECT 46 45 CONECT 47 45 48 62 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 59 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 53 60 61 CONECT 60 59 CONECT 61 59 CONECT 62 47 63 64 CONECT 63 62 CONECT 64 62 65 66 CONECT 65 64 CONECT 66 64 43 67 CONECT 67 66 CONECT 68 42 69 CONECT 69 68 70 76 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 75 CONECT 73 72 74 CONECT 74 73 CONECT 75 72 76 CONECT 76 75 69 MASTER 0 0 0 0 0 0 0 0 76 0 164 0 END SMILES for NP0333715 (perochalasin B + epi-perochalasin B)[H][C@]12[C@H](CC3=CC=C(OC)C=C3)NC(=O)[C@@]1(O)[C@@H](\C=C\C[C@H](C)C1=NO[C@@H](O)C[C@]1(C)O)[C@H](O)C(C)=C2C.[H][C@]12[C@H](CC3=CC=C(OC)C=C3)NC(=O)[C@@]1(O)[C@@H](\C=C\C[C@H](C)C1=NO[C@H](O)C[C@]1(C)O)[C@H](O)C(C)=C2C INCHI for NP0333715 (perochalasin B + epi-perochalasin B)InChI=1S/2C28H38N2O7/c2*1-15(25-27(4,34)14-22(31)37-30-25)7-6-8-20-24(32)17(3)16(2)23-21(29-26(33)28(20,23)35)13-18-9-11-19(36-5)12-10-18/h2*6,8-12,15,20-24,31-32,34-35H,7,13-14H2,1-5H3,(H,29,33)/b2*8-6+/t15-,20-,21-,22+,23-,24+,27-,28+;15-,20-,21-,22-,23-,24+,27-,28+/m00/s1 3D Structure for NP0333715 (perochalasin B + epi-perochalasin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H76N4O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1029.2380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1028.53580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,3aS,6S,7S,7aS)-7-[(1E,4S)-4-[(4S,6R)-4,6-dihydroxy-4-methyl-5,6-dihydro-4H-1,2-oxazin-3-yl]pent-1-en-1-yl]-6,7a-dihydroxy-3-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-isoindol-1-one; (3S,3aS,6S,7S,7aS)-7-[(1E,4S)-4-[(4S,6S)-4,6-dihydroxy-4-methyl-5,6-dihydro-4H-1,2-oxazin-3-yl]pent-1-en-1-yl]-6,7a-dihydroxy-3-[(4-methoxyphenyl)methyl]-4,5-dimethyl-2,3,3a,6,7,7a-hexahydro-1H-isoindol-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,3aS,6S,7S,7aS)-7-[(1E,4S)-4-[(4S,6R)-4,6-dihydroxy-4-methyl-5,6-dihydro-1,2-oxazin-3-yl]pent-1-en-1-yl]-6,7a-dihydroxy-3-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,3a,6,7-tetrahydro-2H-isoindol-1-one; (3S,3aS,6S,7S,7aS)-7-[(1E,4S)-4-[(4S,6S)-4,6-dihydroxy-4-methyl-5,6-dihydro-1,2-oxazin-3-yl]pent-1-en-1-yl]-6,7a-dihydroxy-3-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3,3a,6,7-tetrahydro-2H-isoindol-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]12[C@H](CC3=CC=C(OC)C=C3)NC(=O)[C@@]1(O)[C@@H](\C=C\C[C@H](C)C1=NO[C@@H](O)C[C@]1(C)O)[C@H](O)C(C)=C2C.[H][C@]12[C@H](CC3=CC=C(OC)C=C3)NC(=O)[C@@]1(O)[C@@H](\C=C\C[C@H](C)C1=NO[C@H](O)C[C@]1(C)O)[C@H](O)C(C)=C2C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/2C28H38N2O7/c2*1-15(25-27(4,34)14-22(31)37-30-25)7-6-8-20-24(32)17(3)16(2)23-21(29-26(33)28(20,23)35)13-18-9-11-19(36-5)12-10-18/h2*6,8-12,15,20-24,31-32,34-35H,7,13-14H2,1-5H3,(H,29,33)/b2*8-6+/t15-,20-,21-,22+,23-,24+,27-,28+;15-,20-,21-,22-,23-,24+,27-,28+/m00/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NUKXKRDGCOLQGD-WOGZMJOASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
