Showing NP-Card for Chaetomadrasin A (NP0020548)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 05:57:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-12 20:28:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0020548 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chaetomadrasin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chaetomadrasin A belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Chaetomadrasin A is found in Chaetomium. Based on a literature review very few articles have been published on Chaetomadrasin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0020548 (Chaetomadrasin A)
NP0020548
Mrv2104 05272323003D
75 79 0 0 0 0 999 V2000
4.4912 1.8673 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5107 1.2177 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6539 -0.0968 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8511 -1.3066 0.9163 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1576 -1.0726 2.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7008 -2.3262 0.7226 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3667 -1.9331 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2611 -1.5509 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3067 -0.8532 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6031 -2.6070 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2063 -3.6745 -1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 -2.5464 -2.2947 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1790 -3.9490 -2.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7370 -1.7104 -1.5424 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2405 -2.4101 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2327 -0.2495 -1.3600 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8392 0.5210 -0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2007 1.1590 -0.4916 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8162 1.8281 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6528 3.1496 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3598 3.3646 2.2238 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9915 2.2083 2.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8113 1.9623 3.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3352 0.6756 3.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0516 -0.3226 2.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2281 -0.0603 1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6807 1.2282 1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8268 1.4857 0.1513 N 0 0 2 0 0 0 0 0 0 0 0 0
0.4260 1.0416 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4496 1.5177 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3195 -0.0465 -1.2408 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8640 0.4726 -2.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 -0.3213 -3.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0235 1.9667 -2.8582 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2554 2.6751 -2.2993 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4572 1.7933 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7814 0.8613 -2.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 2.1880 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7525 3.3351 -0.8200 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4992 1.9058 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8199 1.3396 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1131 2.8957 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6728 -0.4072 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7519 -1.7968 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0105 -0.3980 2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 -0.6644 2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4248 -2.0198 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9930 -3.2737 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6021 -2.5662 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 -2.0397 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3731 -1.3745 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1463 -1.1839 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4604 -2.0565 -3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4688 -4.4335 -3.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2721 -4.6009 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1474 -3.9046 -3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6217 -1.6435 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4565 -2.5235 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 -1.8616 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 -3.4051 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5423 0.2765 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9129 -0.1068 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8884 0.3921 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0884 1.8991 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0936 3.9551 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4192 4.2441 2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0386 2.7393 4.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9779 0.4533 4.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4758 -1.3152 3.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 -0.8485 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9039 2.0837 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 2.4835 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0493 2.0737 -3.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5673 3.4709 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9843 3.1834 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 3 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 3 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
17 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
31 29 1 1 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
38 2 1 0 0 0 0
31 9 1 0 0 0 0
31 16 1 0 0 0 0
27 19 1 0 0 0 0
27 22 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
3 43 1 0 0 0 0
4 44 1 6 0 0 0
5 45 1 0 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
6 48 1 0 0 0 0
6 49 1 0 0 0 0
7 50 1 0 0 0 0
8 51 1 0 0 0 0
9 52 1 6 0 0 0
12 53 1 6 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
14 57 1 6 0 0 0
15 58 1 0 0 0 0
15 59 1 0 0 0 0
15 60 1 0 0 0 0
16 61 1 6 0 0 0
17 62 1 1 0 0 0
18 63 1 0 0 0 0
18 64 1 0 0 0 0
20 65 1 0 0 0 0
21 66 1 0 0 0 0
23 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
28 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
M END
3D SDF for NP0020548 (Chaetomadrasin A)
NP0020548
Mrv2104 05272323003D
75 79 0 0 0 0 999 V2000
4.4912 1.8673 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5107 1.2177 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6539 -0.0968 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8511 -1.3066 0.9163 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1576 -1.0726 2.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7008 -2.3262 0.7226 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3667 -1.9331 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2611 -1.5509 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3067 -0.8532 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6031 -2.6070 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2063 -3.6745 -1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 -2.5464 -2.2947 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1790 -3.9490 -2.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7370 -1.7104 -1.5424 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2405 -2.4101 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2327 -0.2495 -1.3600 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8392 0.5210 -0.1717 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2007 1.1590 -0.4916 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8162 1.8281 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6528 3.1496 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3598 3.3646 2.2238 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9915 2.2083 2.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8113 1.9623 3.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3352 0.6756 3.8706 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0516 -0.3226 2.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2281 -0.0603 1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6807 1.2282 1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8268 1.4857 0.1513 N 0 0 2 0 0 0 0 0 0 0 0 0
0.4260 1.0416 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4496 1.5177 0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3195 -0.0465 -1.2408 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8640 0.4726 -2.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 -0.3213 -3.5146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0235 1.9667 -2.8582 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2554 2.6751 -2.2993 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4572 1.7933 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7814 0.8613 -2.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 2.1880 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7525 3.3351 -0.8200 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4992 1.9058 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8199 1.3396 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1131 2.8957 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6728 -0.4072 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7519 -1.7968 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0105 -0.3980 2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 -0.6644 2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4248 -2.0198 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9930 -3.2737 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6021 -2.5662 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 -2.0397 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3731 -1.3745 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1463 -1.1839 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4604 -2.0565 -3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4688 -4.4335 -3.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2721 -4.6009 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1474 -3.9046 -3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6217 -1.6435 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4565 -2.5235 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0722 -1.8616 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 -3.4051 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5423 0.2765 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9129 -0.1068 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8884 0.3921 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0884 1.8991 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0936 3.9551 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4192 4.2441 2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0386 2.7393 4.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9779 0.4533 4.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4758 -1.3152 3.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 -0.8485 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9039 2.0837 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 2.4835 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0493 2.0737 -3.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5673 3.4709 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9843 3.1834 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 3 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 3 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
17 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
31 29 1 1 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
38 2 1 0 0 0 0
31 9 1 0 0 0 0
31 16 1 0 0 0 0
27 19 1 0 0 0 0
27 22 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
3 43 1 0 0 0 0
4 44 1 6 0 0 0
5 45 1 0 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
6 48 1 0 0 0 0
6 49 1 0 0 0 0
7 50 1 0 0 0 0
8 51 1 0 0 0 0
9 52 1 6 0 0 0
12 53 1 6 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
14 57 1 6 0 0 0
15 58 1 0 0 0 0
15 59 1 0 0 0 0
15 60 1 0 0 0 0
16 61 1 6 0 0 0
17 62 1 1 0 0 0
18 63 1 0 0 0 0
18 64 1 0 0 0 0
20 65 1 0 0 0 0
21 66 1 0 0 0 0
23 67 1 0 0 0 0
24 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
28 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
M END
> <DATABASE_ID>
NP0020548
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]23C(=O)C([H])([H])C([H])([H])C(=O)C(=O)C(=C([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])=C([H])[C@@]2([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]13[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19-20,23,25,28,33H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7-,18-14+/t17-,19+,20-,23-,25-,28-,32+/s2
> <INCHI_KEY>
ZVGDMFNGQGPHGS-BCIHNKINNA-N
> <FORMULA>
C32H36N2O5
> <MOLECULAR_WEIGHT>
528.649
> <EXACT_MASS>
528.262422267
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
56.960171303157864
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,3aR,4S,5S,6aR,10S,17aR)-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-1H,2H,3H,3aH,4H,5H,6H,6aH,9H,10H,13H,14H,15H,16H,17H-cyclotrideca[d]isoindole-1,6,13,14,17-pentone
> <JCHEM_LOGP>
5.529226265666665
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.171960884438048
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.102037248620405
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8771055728333876
> <JCHEM_POLAR_SURFACE_AREA>
113.16999999999999
> <JCHEM_REFRACTIVITY>
150.47010000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,4S,5S,6aR,10S,17aR)-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2H,3H,3aH,4H,5H,6aH,9H,10H,15H,16H-cyclotrideca[d]isoindole-1,6,13,14,17-pentone
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0020548 (Chaetomadrasin A)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND MOLECULE: NP0020548 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 4.491 1.867 1.627 0.00 0.00 C+0 HETATM 2 C UNK 0 4.511 1.218 0.277 0.00 0.00 C+0 HETATM 3 C UNK 0 4.654 -0.097 0.018 0.00 0.00 C+0 HETATM 4 C UNK 0 4.851 -1.307 0.916 0.00 0.00 C+0 HETATM 5 C UNK 0 5.158 -1.073 2.396 0.00 0.00 C+0 HETATM 6 C UNK 0 3.701 -2.326 0.723 0.00 0.00 C+0 HETATM 7 C UNK 0 2.367 -1.933 1.309 0.00 0.00 C+0 HETATM 8 C UNK 0 1.261 -1.551 0.645 0.00 0.00 C+0 HETATM 9 C UNK 0 1.139 -1.307 -0.853 0.00 0.00 C+0 HETATM 10 C UNK 0 0.603 -2.607 -1.481 0.00 0.00 C+0 HETATM 11 O UNK 0 1.206 -3.675 -1.336 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.687 -2.546 -2.295 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.179 -3.949 -2.663 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.737 -1.710 -1.542 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.240 -2.410 -0.270 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.233 -0.250 -1.360 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.839 0.521 -0.172 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.201 1.159 -0.492 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.816 1.828 0.701 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.653 3.150 1.072 0.00 0.00 C+0 HETATM 21 N UNK 0 -4.360 3.365 2.224 0.00 0.00 N+0 HETATM 22 C UNK 0 -4.992 2.208 2.616 0.00 0.00 C+0 HETATM 23 C UNK 0 -5.811 1.962 3.724 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.335 0.676 3.871 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.052 -0.323 2.943 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.228 -0.060 1.842 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.681 1.228 1.673 0.00 0.00 C+0 HETATM 28 N UNK 0 -0.827 1.486 0.151 0.00 0.00 N+0 HETATM 29 C UNK 0 0.426 1.042 -0.186 0.00 0.00 C+0 HETATM 30 O UNK 0 1.450 1.518 0.274 0.00 0.00 O+0 HETATM 31 C UNK 0 0.320 -0.047 -1.241 0.00 0.00 C+0 HETATM 32 C UNK 0 0.864 0.473 -2.591 0.00 0.00 C+0 HETATM 33 O UNK 0 1.071 -0.321 -3.515 0.00 0.00 O+0 HETATM 34 C UNK 0 1.024 1.967 -2.858 0.00 0.00 C+0 HETATM 35 C UNK 0 2.255 2.675 -2.299 0.00 0.00 C+0 HETATM 36 C UNK 0 3.457 1.793 -2.047 0.00 0.00 C+0 HETATM 37 O UNK 0 3.781 0.861 -2.769 0.00 0.00 O+0 HETATM 38 C UNK 0 4.319 2.188 -0.857 0.00 0.00 C+0 HETATM 39 O UNK 0 4.753 3.335 -0.820 0.00 0.00 O+0 HETATM 40 H UNK 0 5.499 1.906 2.051 0.00 0.00 H+0 HETATM 41 H UNK 0 3.820 1.340 2.309 0.00 0.00 H+0 HETATM 42 H UNK 0 4.113 2.896 1.582 0.00 0.00 H+0 HETATM 43 H UNK 0 4.673 -0.407 -1.028 0.00 0.00 H+0 HETATM 44 H UNK 0 5.752 -1.797 0.517 0.00 0.00 H+0 HETATM 45 H UNK 0 6.011 -0.398 2.521 0.00 0.00 H+0 HETATM 46 H UNK 0 4.305 -0.664 2.944 0.00 0.00 H+0 HETATM 47 H UNK 0 5.425 -2.020 2.879 0.00 0.00 H+0 HETATM 48 H UNK 0 3.993 -3.274 1.196 0.00 0.00 H+0 HETATM 49 H UNK 0 3.602 -2.566 -0.343 0.00 0.00 H+0 HETATM 50 H UNK 0 2.293 -2.040 2.391 0.00 0.00 H+0 HETATM 51 H UNK 0 0.373 -1.375 1.249 0.00 0.00 H+0 HETATM 52 H UNK 0 2.146 -1.184 -1.269 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.460 -2.057 -3.245 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.469 -4.434 -3.343 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.272 -4.601 -1.789 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.147 -3.905 -3.171 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.622 -1.644 -2.194 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.456 -2.523 0.481 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.072 -1.862 0.179 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.637 -3.405 -0.492 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.542 0.277 -2.277 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.913 -0.107 0.722 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.888 0.392 -0.868 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.088 1.899 -1.295 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.094 3.955 0.614 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.419 4.244 2.718 0.00 0.00 H+0 HETATM 67 H UNK 0 -6.039 2.739 4.447 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.978 0.453 4.720 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.476 -1.315 3.072 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.025 -0.849 1.124 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.904 2.084 0.969 0.00 0.00 H+0 HETATM 72 H UNK 0 0.107 2.483 -2.551 0.00 0.00 H+0 HETATM 73 H UNK 0 1.049 2.074 -3.952 0.00 0.00 H+0 HETATM 74 H UNK 0 2.567 3.471 -2.987 0.00 0.00 H+0 HETATM 75 H UNK 0 1.984 3.183 -1.369 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 1 3 38 CONECT 3 2 4 43 CONECT 4 3 5 6 44 CONECT 5 4 45 46 47 CONECT 6 4 7 48 49 CONECT 7 6 8 50 CONECT 8 7 9 51 CONECT 9 8 10 31 52 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 14 53 CONECT 13 12 54 55 56 CONECT 14 12 15 16 57 CONECT 15 14 58 59 60 CONECT 16 14 17 31 61 CONECT 17 16 18 28 62 CONECT 18 17 19 63 64 CONECT 19 18 20 27 CONECT 20 19 21 65 CONECT 21 20 22 66 CONECT 22 21 23 27 CONECT 23 22 24 67 CONECT 24 23 25 68 CONECT 25 24 26 69 CONECT 26 25 27 70 CONECT 27 26 19 22 CONECT 28 17 29 71 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 9 16 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 72 73 CONECT 35 34 36 74 75 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 2 CONECT 39 38 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 3 CONECT 44 4 CONECT 45 5 CONECT 46 5 CONECT 47 5 CONECT 48 6 CONECT 49 6 CONECT 50 7 CONECT 51 8 CONECT 52 9 CONECT 53 12 CONECT 54 13 CONECT 55 13 CONECT 56 13 CONECT 57 14 CONECT 58 15 CONECT 59 15 CONECT 60 15 CONECT 61 16 CONECT 62 17 CONECT 63 18 CONECT 64 18 CONECT 65 20 CONECT 66 21 CONECT 67 23 CONECT 68 24 CONECT 69 25 CONECT 70 26 CONECT 71 28 CONECT 72 34 CONECT 73 34 CONECT 74 35 CONECT 75 35 MASTER 0 0 0 0 0 0 0 0 75 0 158 0 END SMILES for NP0020548 (Chaetomadrasin A)[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]23C(=O)C([H])([H])C([H])([H])C(=O)C(=O)C(=C([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])=C([H])[C@@]2([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]13[H])C([H])([H])[H] INCHI for NP0020548 (Chaetomadrasin A)InChI=1/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19-20,23,25,28,33H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7-,18-14+/t17-,19+,20-,23-,25-,28-,32+/s2 3D Structure for NP0020548 (Chaetomadrasin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C32H36N2O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 528.6490 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 528.26242 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,3aR,4S,5S,6aR,10S,17aR)-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-1H,2H,3H,3aH,4H,5H,6H,6aH,9H,10H,13H,14H,15H,16H,17H-cyclotrideca[d]isoindole-1,6,13,14,17-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,3aR,4S,5S,6aR,10S,17aR)-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2H,3H,3aH,4H,5H,6aH,9H,10H,15H,16H-cyclotrideca[d]isoindole-1,6,13,14,17-pentone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]23C(=O)C([H])([H])C([H])([H])C(=O)C(=O)C(=C([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])=C([H])[C@@]2([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]13[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19-20,23,25,28,33H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7-,18-14+/t17-,19+,20-,23-,25-,28-,32+/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZVGDMFNGQGPHGS-BCIHNKINNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organoheterocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Isoindoles and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Isoindolines | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Isoindolones | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA026183 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
