Showing NP-Card for Chalasoergodimer A (NP0351258)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2025-07-02 02:45:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-09-12 03:35:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0351258 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4249 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chalasoergodimer A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Chalasoergodimer A. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0351258 (Chalasoergodimer A)
Mrv2104 01052319552D
71 79 0 0 1 0 999 V2000
-0.7571 -2.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2484 -1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5116 -0.6068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1507 -0.1149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9313 -0.7995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2394 -1.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 -1.3800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8088 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0726 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5845 0.2879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3008 0.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5369 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 -1.9873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7334 -1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 -2.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3037 -2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5504 -1.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4367 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 -1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2386 -0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1166 1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0539 -1.7478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7925 -2.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1868 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6283 -0.4127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8590 0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 -0.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1295 0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5768 1.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7862 1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2638 2.5515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0780 2.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5504 2.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0728 3.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8870 2.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 3.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 4.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6402 4.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3485 5.7439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9923 6.2598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9533 7.0839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6475 7.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2202 7.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 8.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 8.6645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7538 8.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 9.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6759 9.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 9.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 6.6687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6819 5.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4643 5.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 6.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5343 5.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0119 5.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3036 4.4669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8260 5.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7811 3.8284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4894 4.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0330 3.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5555 3.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 1.9604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9095 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8144 0.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1759 -0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4042 -0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2710 0.6692 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 1 0 0 0
5 7 1 0 0 0 0
7 2 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
11 10 1 0 0 0 0
11 12 1 1 0 0 0
8 13 2 0 0 0 0
7 14 1 0 0 0 0
14 15 1 6 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
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
11 23 1 6 0 0 0
23 24 2 0 0 0 0
14 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
28 27 1 0 0 0 0
5 28 1 0 0 0 0
28 29 1 6 0 0 0
27 30 2 0 0 0 0
4 31 1 1 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
34 33 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
43 44 1 1 0 0 0
44 45 1 1 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
48 47 1 0 0 0 0
48 49 1 6 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
43 53 1 6 0 0 0
43 54 1 0 0 0 0
54 55 1 0 0 0 0
41 55 1 0 0 0 0
42 56 1 1 0 0 0
42 57 1 0 0 0 0
57 58 1 0 0 0 0
59 58 1 0 0 0 0
59 40 1 0 0 0 0
59 60 1 6 0 0 0
61 37 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 1 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
34 64 1 0 0 0 0
33 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
66 71 1 0 0 0 0
32 71 1 0 0 0 0
M END
3D SDF for NP0351258 (Chalasoergodimer A)
Mrv2104 01052319552D
71 79 0 0 1 0 999 V2000
-0.7571 -2.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2484 -1.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5116 -0.6068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1507 -0.1149 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9313 -0.7995 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2394 -1.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 -1.3800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8088 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 0.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0726 0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5845 0.2879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3008 0.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5369 -0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 -1.9873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7334 -1.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 -2.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3037 -2.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5504 -1.4472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4367 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1000 -1.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2386 -0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9884 0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1166 1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0539 -1.7478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7925 -2.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1868 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6283 -0.4127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8590 0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 -0.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1295 0.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5768 1.1150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7862 1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2638 2.5515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0780 2.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5504 2.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0728 3.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8870 2.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4095 3.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 4.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6402 4.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3485 5.7439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9923 6.2598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9533 7.0839 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6475 7.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2202 7.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1812 8.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4480 8.6645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7538 8.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4091 9.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6759 9.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 9.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 6.6687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6819 5.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4643 5.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1390 6.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5343 5.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0119 5.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3036 4.4669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8260 5.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7811 3.8284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4894 4.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0330 3.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5555 3.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6099 1.9604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9095 1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6812 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8144 0.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1759 -0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4042 -0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2710 0.6692 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 1 0 0 0
5 7 1 0 0 0 0
7 2 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
11 10 1 0 0 0 0
11 12 1 1 0 0 0
8 13 2 0 0 0 0
7 14 1 0 0 0 0
14 15 1 6 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
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
11 23 1 6 0 0 0
23 24 2 0 0 0 0
14 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
28 27 1 0 0 0 0
5 28 1 0 0 0 0
28 29 1 6 0 0 0
27 30 2 0 0 0 0
4 31 1 1 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
34 33 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
43 44 1 1 0 0 0
44 45 1 1 0 0 0
44 46 1 0 0 0 0
46 47 2 0 0 0 0
48 47 1 0 0 0 0
48 49 1 6 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
43 53 1 6 0 0 0
43 54 1 0 0 0 0
54 55 1 0 0 0 0
41 55 1 0 0 0 0
42 56 1 1 0 0 0
42 57 1 0 0 0 0
57 58 1 0 0 0 0
59 58 1 0 0 0 0
59 40 1 0 0 0 0
59 60 1 6 0 0 0
61 37 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 1 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
34 64 1 0 0 0 0
33 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
66 71 1 0 0 0 0
32 71 1 0 0 0 0
M END
> <DATABASE_ID>
NP0351258
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]1(CCC2=C3C=CC4=C[C@@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)C1=C(C[C@@H]2NC(=O)[C@]34[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)[C@@H](O)CCC3=O)[C@H](O)C(=C)[C@@H](C)[C@@]24[H])C2=CC=CC=C2N1)[C@H](C)\C=C\[C@H](C)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C60H78N2O5/c1-33(2)35(4)18-19-36(5)45-22-23-46-43-21-20-41-31-40(26-28-58(41,9)47(43)27-29-59(45,46)10)54-44(42-15-11-12-17-49(42)61-54)32-50-53-38(7)39(8)56(66)48-16-13-14-34(3)30-37(6)55(65)51(63)24-25-52(64)60(48,53)57(67)62-50/h11-13,15-21,30-31,33-36,38,40,45,47-48,50-51,53,56,61,63,66H,8,14,22-29,32H2,1-7,9-10H3,(H,62,67)/b16-13+,19-18+,37-30+/t34-,35-,36+,38+,40+,45+,47-,48-,50-,51?,53-,56+,58-,59+,60+/m0/s1
> <INCHI_KEY>
GCBRWWCMBASEJW-NDSBVDDHSA-N
> <FORMULA>
C60H78N2O5
> <MOLECULAR_WEIGHT>
907.293
> <EXACT_MASS>
906.59107362
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
145
> <JCHEM_AVERAGE_POLARIZABILITY>
108.52102812117006
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,3aR,4S,6S,6aR,10S,14S,17aR)-3-({2-[(1R,7R,9aR,9bR,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]-1H-indol-3-yl}methyl)-6,14-dihydroxy-4,10,12-trimethyl-5-methylidene-1H,2H,3H,3aH,4H,5H,6H,6aH,9H,10H,13H,14H,15H,16H,17H-cyclotrideca[d]isoindole-1,13,17-trione
> <JCHEM_LOGP>
10.883460236999998
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.044856966508801
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.284329711421423
> <JCHEM_PKA_STRONGEST_BASIC>
-2.4047279057743824
> <JCHEM_POLAR_SURFACE_AREA>
119.49000000000001
> <JCHEM_REFRACTIVITY>
276.5924000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,4S,6S,6aR,10S,14S,17aR)-3-({2-[(1R,7R,9aR,9bR,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl]-1H-indol-3-yl}methyl)-6,14-dihydroxy-4,10,12-trimethyl-5-methylidene-2H,3H,3aH,4H,6H,6aH,9H,10H,14H,15H,16H-cyclotrideca[d]isoindole-1,13,17-trione
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0351258 (Chalasoergodimer A)HEADER PROTEIN 05-JAN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 05-JAN-23 0 HETATM 1 O UNK 0 -1.413 -3.880 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -0.464 -2.592 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -0.955 -1.133 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 0.281 -0.214 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 1.738 -1.492 0.000 0.00 0.00 C+0 HETATM 6 H UNK 0 2.314 -2.921 0.000 0.00 0.00 H+0 HETATM 7 C UNK 0 1.076 -2.576 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.510 -0.948 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.869 0.453 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 2.002 1.495 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.958 0.537 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 4.295 0.504 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 2.869 -1.789 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 2.119 -3.710 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.236 -3.575 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.471 -4.608 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.167 -4.171 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.627 -2.701 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.282 -2.793 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 5.787 -1.954 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.045 -0.098 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 7.445 0.806 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 5.003 1.035 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 5.818 2.482 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 3.834 -3.263 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 5.213 -4.910 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 4.082 -1.904 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 3.040 -0.770 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 3.470 1.262 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.840 -1.081 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.242 1.567 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.077 2.081 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.468 3.571 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.492 4.763 0.000 0.00 0.00 C+0 HETATM 35 H UNK 0 -2.012 5.011 0.000 0.00 0.00 H+0 HETATM 36 C UNK 0 1.027 4.514 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 2.003 5.706 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 3.522 5.457 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 4.498 6.649 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 3.953 8.090 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.928 9.281 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 4.384 10.722 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 5.586 11.685 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 5.513 13.223 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 6.809 14.055 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 4.144 13.929 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 4.072 15.468 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.703 16.174 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 1.407 15.342 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 2.630 17.712 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.262 18.418 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 3.926 18.544 0.000 0.00 0.00 C+0 HETATM 53 H UNK 0 6.923 12.448 0.000 0.00 0.00 H+0 HETATM 54 C UNK 0 6.873 10.840 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 6.467 9.354 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 3.993 12.211 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 2.864 10.971 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 1.889 9.779 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 2.433 8.338 0.000 0.00 0.00 C+0 HETATM 60 H UNK 0 3.409 9.530 0.000 0.00 0.00 H+0 HETATM 61 C UNK 0 1.458 7.146 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 0.914 8.587 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.062 7.395 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.037 6.203 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 -3.005 3.659 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 -3.564 2.224 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.005 1.680 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.254 0.160 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.062 -0.815 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.621 -0.271 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -2.372 1.249 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 31 CONECT 5 4 6 7 28 CONECT 6 5 CONECT 7 5 2 8 14 CONECT 8 7 9 13 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 23 CONECT 12 11 CONECT 13 8 CONECT 14 7 15 25 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 11 24 CONECT 24 23 CONECT 25 14 26 27 CONECT 26 25 CONECT 27 25 28 30 CONECT 28 27 5 29 CONECT 29 28 CONECT 30 27 CONECT 31 4 32 CONECT 32 31 33 71 CONECT 33 32 34 65 CONECT 34 33 35 36 64 CONECT 35 34 CONECT 36 34 37 CONECT 37 36 38 61 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 59 CONECT 41 40 42 55 CONECT 42 41 43 56 57 CONECT 43 42 44 53 54 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 52 CONECT 51 50 CONECT 52 50 CONECT 53 43 CONECT 54 43 55 CONECT 55 54 41 CONECT 56 42 CONECT 57 42 58 CONECT 58 57 59 CONECT 59 58 40 60 61 CONECT 60 59 CONECT 61 37 59 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 34 CONECT 65 33 66 CONECT 66 65 67 71 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 66 32 MASTER 0 0 0 0 0 0 0 0 71 0 158 0 END SMILES for NP0351258 (Chalasoergodimer A)[H][C@@]1(CCC2=C3C=CC4=C[C@@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)C1=C(C[C@@H]2NC(=O)[C@]34[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)[C@@H](O)CCC3=O)[C@H](O)C(=C)[C@@H](C)[C@@]24[H])C2=CC=CC=C2N1)[C@H](C)\C=C\[C@H](C)C(C)C INCHI for NP0351258 (Chalasoergodimer A)InChI=1S/C60H78N2O5/c1-33(2)35(4)18-19-36(5)45-22-23-46-43-21-20-41-31-40(26-28-58(41,9)47(43)27-29-59(45,46)10)54-44(42-15-11-12-17-49(42)61-54)32-50-53-38(7)39(8)56(66)48-16-13-14-34(3)30-37(6)55(65)51(63)24-25-52(64)60(48,53)57(67)62-50/h11-13,15-21,30-31,33-36,38,40,45,47-48,50-51,53,56,61,63,66H,8,14,22-29,32H2,1-7,9-10H3,(H,62,67)/b16-13+,19-18+,37-30+/t34-,35-,36+,38+,40+,45+,47-,48-,50-,51?,53-,56+,58-,59+,60+/m0/s1 3D Structure for NP0351258 (Chalasoergodimer A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H78N2O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 907.2930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 906.59107 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,3aR,4S,6S,6aR,10S,14S,17aR)-3-({2-[(1R,7R,9aR,9bR,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]-1H-indol-3-yl}methyl)-6,14-dihydroxy-4,10,12-trimethyl-5-methylidene-1H,2H,3H,3aH,4H,5H,6H,6aH,9H,10H,13H,14H,15H,16H,17H-cyclotrideca[d]isoindole-1,13,17-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,3aR,4S,6S,6aR,10S,14S,17aR)-3-({2-[(1R,7R,9aR,9bR,11aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl]-1H-indol-3-yl}methyl)-6,14-dihydroxy-4,10,12-trimethyl-5-methylidene-2H,3H,3aH,4H,6H,6aH,9H,10H,14H,15H,16H-cyclotrideca[d]isoindole-1,13,17-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]1(CCC2=C3C=CC4=C[C@@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)C1=C(C[C@@H]2NC(=O)[C@]34[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)[C@@H](O)CCC3=O)[C@H](O)C(=C)[C@@H](C)[C@@]24[H])C2=CC=CC=C2N1)[C@H](C)\C=C\[C@H](C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H78N2O5/c1-33(2)35(4)18-19-36(5)45-22-23-46-43-21-20-41-31-40(26-28-58(41,9)47(43)27-29-59(45,46)10)54-44(42-15-11-12-17-49(42)61-54)32-50-53-38(7)39(8)56(66)48-16-13-14-34(3)30-37(6)55(65)51(63)24-25-52(64)60(48,53)57(67)62-50/h11-13,15-21,30-31,33-36,38,40,45,47-48,50-51,53,56,61,63,66H,8,14,22-29,32H2,1-7,9-10H3,(H,62,67)/b16-13+,19-18+,37-30+/t34-,35-,36+,38+,40+,45+,47-,48-,50-,51?,53-,56+,58-,59+,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GCBRWWCMBASEJW-NDSBVDDHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
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