Showing NP-Card for Chalasoergodimer B (NP0351259)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2025-07-02 02:51:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-09-12 03:35:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0351259 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/4250 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chalasoergodimer B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0351259 (Chalasoergodimer B)
Mrv2104 01052320012D
71 79 0 0 1 0 999 V2000
-0.7604 -2.0892 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
1.2553 -1.5583 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
2.1487 -0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5765 -0.9405 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
4.4550 -1.4281 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
4.0703 0.3829 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
3.1148 1.3583 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
2.8161 -2.4616 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
1.9505 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7660 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1283 0.8279 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
-1.2776 0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9082 1.2117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7092 1.0142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4797 1.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9387 0.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7397 0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9692 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7703 -0.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3418 -0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1428 -0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7143 0.0270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4568 -0.3327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1842 0.0566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2108 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8850 -0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6124 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3132 -0.4248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2866 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0406 -0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7414 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0672 0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1338 -0.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3441 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5321 -1.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3449 0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4848 0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6838 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1123 0.4219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9133 0.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3112 0.6193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8827 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0817 1.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2807 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5971 1.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9567 2.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4936 3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6707 3.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3111 2.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7742 1.9160 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
33 34 1 0 0 0 0
35 34 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
43 42 1 0 0 0 0
44 43 1 0 0 0 0
44 45 1 6 0 0 0
45 46 1 1 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
49 48 1 0 0 0 0
49 50 1 6 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
44 54 1 1 0 0 0
44 55 1 0 0 0 0
55 56 1 0 0 0 0
42 56 1 0 0 0 0
43 57 1 6 0 0 0
43 58 1 0 0 0 0
58 59 1 0 0 0 0
60 59 1 0 0 0 0
60 41 1 0 0 0 0
60 61 1 1 0 0 0
62 38 1 0 0 0 0
60 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
35 65 1 0 0 0 0
34 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 NP0351259 (Chalasoergodimer B)
Mrv2104 01052320012D
71 79 0 0 1 0 999 V2000
-0.7604 -2.0892 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
1.2553 -1.5583 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
2.1487 -0.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5765 -0.9405 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
4.4550 -1.4281 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
4.0703 0.3829 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
3.1148 1.3583 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
2.8161 -2.4616 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
1.9505 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7660 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1283 0.8279 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
-1.2776 0.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9082 1.2117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7092 1.0142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4797 1.8067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9387 0.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7397 0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9692 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7703 -0.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3418 -0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1428 -0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7143 0.0270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4568 -0.3327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1842 0.0566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2108 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8850 -0.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6124 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3132 -0.4248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2866 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0406 -0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7414 -0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0672 0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1338 -0.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3441 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5321 -1.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3449 0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4848 0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6838 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1123 0.4219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9133 0.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3112 0.6193 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8827 1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0817 1.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2807 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5971 1.9758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9567 2.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4936 3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6707 3.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3111 2.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7742 1.9160 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
33 34 1 0 0 0 0
35 34 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
43 42 1 0 0 0 0
44 43 1 0 0 0 0
44 45 1 6 0 0 0
45 46 1 1 0 0 0
45 47 1 0 0 0 0
47 48 2 0 0 0 0
49 48 1 0 0 0 0
49 50 1 6 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
44 54 1 1 0 0 0
44 55 1 0 0 0 0
55 56 1 0 0 0 0
42 56 1 0 0 0 0
43 57 1 6 0 0 0
43 58 1 0 0 0 0
58 59 1 0 0 0 0
60 59 1 0 0 0 0
60 41 1 0 0 0 0
60 61 1 1 0 0 0
62 38 1 0 0 0 0
60 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
35 65 1 0 0 0 0
34 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>
NP0351259
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]1(CCC2=C3C=CC4=C[C@@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)N1C=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=C12)[C@H](C)\C=C\[C@H](C)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C60H78N2O5/c1-34(2)36(4)18-19-37(5)46-22-23-47-45-21-20-42-32-43(26-28-58(42,9)48(45)27-29-59(46,47)10)62-33-41(44-15-11-12-17-51(44)62)31-50-54-39(7)40(8)56(66)49-16-13-14-35(3)30-38(6)55(65)52(63)24-25-53(64)60(49,54)57(67)61-50/h11-13,15-21,30,32-37,39,43,46,48-50,52,54,56,63,66H,8,14,22-29,31H2,1-7,9-10H3,(H,61,67)/b16-13+,19-18+,38-30+/t35-,36-,37+,39+,43+,46+,48-,49-,50-,52?,54-,56+,58-,59+,60+/m0/s1
> <INCHI_KEY>
ICWZSNGIPUMCCL-TZFAZORLSA-N
> <FORMULA>
C60H78N2O5
> <MOLECULAR_WEIGHT>
907.293
> <EXACT_MASS>
906.59107362
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
145
> <JCHEM_AVERAGE_POLARIZABILITY>
106.78792531004959
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,3aR,4S,6S,6aR,10S,14S,17aR)-3-({1-[(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>
11.105277657666665
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.025335516240265
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.278455204874694
> <JCHEM_PKA_STRONGEST_BASIC>
-2.4047206376357297
> <JCHEM_POLAR_SURFACE_AREA>
108.63
> <JCHEM_REFRACTIVITY>
276.2032000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,4S,6S,6aR,10S,14S,17aR)-3-({1-[(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]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 NP0351259 (Chalasoergodimer B)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 -1.419 -3.900 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 2.343 -2.909 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 4.011 -0.044 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 2.943 -1.756 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 8.316 -2.666 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 7.598 0.715 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 5.814 2.535 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 5.257 -4.595 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 3.641 1.180 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.163 -0.288 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.240 1.545 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 -2.385 1.269 0.000 0.00 0.00 C+0 HETATM 34 N UNK 0 -3.562 2.262 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 -5.057 1.893 0.000 0.00 0.00 C+0 HETATM 36 H UNK 0 -4.629 3.372 0.000 0.00 0.00 H+0 HETATM 37 C UNK 0 -5.486 0.414 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.981 0.045 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.409 -1.434 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.904 -1.802 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.971 -0.692 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -11.467 -1.060 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -12.533 0.050 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -13.919 -0.621 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -15.277 0.106 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -15.327 1.645 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -16.585 -0.707 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -17.943 0.020 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -19.251 -0.793 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -19.202 -2.332 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -20.609 -0.066 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -21.917 -0.879 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -20.659 1.473 0.000 0.00 0.00 C+0 HETATM 54 H UNK 0 -15.183 -1.501 0.000 0.00 0.00 H+0 HETATM 55 C UNK 0 -13.709 -2.147 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -12.193 -2.418 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -13.710 1.043 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -12.105 1.530 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.610 1.898 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.543 0.788 0.000 0.00 0.00 C+0 HETATM 61 H UNK 0 -11.038 0.419 0.000 0.00 0.00 H+0 HETATM 62 C UNK 0 -8.048 1.156 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -9.114 2.267 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.619 2.635 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.124 3.004 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.981 3.688 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.653 5.074 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.788 6.348 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.252 6.237 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.581 4.851 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.445 3.577 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 CONECT 34 33 35 66 CONECT 35 34 36 37 65 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 62 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 60 CONECT 42 41 43 56 CONECT 43 42 44 57 58 CONECT 44 43 45 54 55 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 53 CONECT 52 51 CONECT 53 51 CONECT 54 44 CONECT 55 44 56 CONECT 56 55 42 CONECT 57 43 CONECT 58 43 59 CONECT 59 58 60 CONECT 60 59 41 61 62 CONECT 61 60 CONECT 62 38 60 63 64 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 35 CONECT 66 34 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 NP0351259 (Chalasoergodimer B)[H][C@@]1(CCC2=C3C=CC4=C[C@@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)N1C=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=C12)[C@H](C)\C=C\[C@H](C)C(C)C INCHI for NP0351259 (Chalasoergodimer B)InChI=1S/C60H78N2O5/c1-34(2)36(4)18-19-37(5)46-22-23-47-45-21-20-42-32-43(26-28-58(42,9)48(45)27-29-59(46,47)10)62-33-41(44-15-11-12-17-51(44)62)31-50-54-39(7)40(8)56(66)49-16-13-14-35(3)30-38(6)55(65)52(63)24-25-53(64)60(49,54)57(67)61-50/h11-13,15-21,30,32-37,39,43,46,48-50,52,54,56,63,66H,8,14,22-29,31H2,1-7,9-10H3,(H,61,67)/b16-13+,19-18+,38-30+/t35-,36-,37+,39+,43+,46+,48-,49-,50-,52?,54-,56+,58-,59+,60+/m0/s1 3D Structure for NP0351259 (Chalasoergodimer B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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-({1-[(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-({1-[(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]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)N1C=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=C12)[C@H](C)\C=C\[C@H](C)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H78N2O5/c1-34(2)36(4)18-19-37(5)46-22-23-47-45-21-20-42-32-43(26-28-58(42,9)48(45)27-29-59(46,47)10)62-33-41(44-15-11-12-17-51(44)62)31-50-54-39(7)40(8)56(66)49-16-13-14-35(3)30-38(6)55(65)52(63)24-25-53(64)60(49,54)57(67)61-50/h11-13,15-21,30,32-37,39,43,46,48-50,52,54,56,63,66H,8,14,22-29,31H2,1-7,9-10H3,(H,61,67)/b16-13+,19-18+,38-30+/t35-,36-,37+,39+,43+,46+,48-,49-,50-,52?,54-,56+,58-,59+,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ICWZSNGIPUMCCL-TZFAZORLSA-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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