Showing NP-Card for Yamchaetoglobosin A (NP0017000)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:50:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:24:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017000 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Yamchaetoglobosin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Yamchaetoglobosin A is found in Chaetomium globosum. Yamchaetoglobosin A was first documented in 2018 (PMID: 28927295). Based on a literature review very few articles have been published on Yamchaetoglobosin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0017000 (Yamchaetoglobosin A)
Mrv1652307042107243D
81 84 0 0 0 0 999 V2000
1.3880 -3.5148 -2.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7241 -2.6052 -1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1514 -1.6399 -2.5405 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1310 -2.2888 -3.3023 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9169 -0.8956 -1.4430 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0665 -0.1696 -2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2947 -0.5614 -1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 0.0252 -2.1813 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3989 0.4903 -1.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6677 1.5573 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6325 -0.6280 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8615 -1.0167 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0603 -0.4121 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0667 -2.1285 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1694 -2.5660 1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0580 -0.1190 -0.6512 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6142 0.8266 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8044 0.6190 0.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 1.9339 0.9949 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9409 2.7054 1.8600 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2728 3.8374 2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 3.6352 3.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3050 5.1222 2.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3590 6.1976 2.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 0.6546 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 1.1647 -2.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 0.7415 -0.5839 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 -0.5632 0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0523 -0.4567 1.3732 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4153 0.1288 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7944 1.4195 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1255 1.5511 1.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5954 0.3595 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8586 -0.0318 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1428 -1.3215 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0938 -2.2522 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8355 -1.8332 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5425 -0.5538 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9490 -1.0845 0.1170 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8235 -2.5023 -0.3715 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9374 -3.3880 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 -3.5654 -3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0566 -4.2615 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 -0.9741 -3.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7378 -1.6249 -3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3231 -1.6982 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9761 0.6862 -2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 -1.4299 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0741 -0.7913 -2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 0.8939 -2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3682 0.9139 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7687 1.8934 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4371 1.2640 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3716 2.4318 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8154 -1.1410 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2922 0.5898 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9340 -1.0663 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9240 -0.3711 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1620 -2.5844 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 1.5572 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 2.6291 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8041 3.0795 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 1.9900 2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 5.8972 2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2851 7.1309 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 6.4140 3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8498 1.5312 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0019 -1.1615 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4725 0.0709 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 -1.4958 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1813 2.2240 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6862 2.4043 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6619 0.6911 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1294 -1.6079 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3406 -3.2592 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0410 -2.5681 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 -1.0651 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 -2.9589 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6359 -4.4541 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 -3.4201 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9105 -3.2306 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
5 16 1 0 0 0 0
16 17 1 1 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
16 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 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 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
28 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 2 1 0 0 0 0
39 16 1 0 0 0 0
38 30 1 0 0 0 0
38 33 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
3 44 1 6 0 0 0
4 45 1 0 0 0 0
5 46 1 1 0 0 0
6 47 1 0 0 0 0
7 48 1 0 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
9 51 1 6 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
10 54 1 0 0 0 0
11 55 1 0 0 0 0
13 56 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
14 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 6 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
34 73 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
37 76 1 0 0 0 0
39 77 1 1 0 0 0
40 78 1 1 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
M END
3D MOL for NP0017000 (Yamchaetoglobosin A)
RDKit 3D
81 84 0 0 0 0 0 0 0 0999 V2000
1.3880 -3.5148 -2.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7241 -2.6052 -1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1514 -1.6399 -2.5405 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1310 -2.2888 -3.3023 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9169 -0.8956 -1.4430 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0665 -0.1696 -2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2947 -0.5614 -1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 0.0252 -2.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3989 0.4903 -1.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6677 1.5573 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6325 -0.6280 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8615 -1.0167 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0603 -0.4121 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0667 -2.1285 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1694 -2.5660 1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0580 -0.1190 -0.6512 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6142 0.8266 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8044 0.6190 0.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 1.9339 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 2.7054 1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2728 3.8374 2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 3.6352 3.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3050 5.1222 2.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3590 6.1976 2.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 0.6546 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 1.1647 -2.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 0.7415 -0.5839 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 -0.5632 0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0523 -0.4567 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4153 0.1288 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7944 1.4195 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1255 1.5511 1.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5954 0.3595 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8586 -0.0318 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1428 -1.3215 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0938 -2.2522 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8355 -1.8332 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5425 -0.5538 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9490 -1.0845 0.1170 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8235 -2.5023 -0.3715 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9374 -3.3880 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 -3.5654 -3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0566 -4.2615 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 -0.9741 -3.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7378 -1.6249 -3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3231 -1.6982 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9761 0.6862 -2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 -1.4299 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0741 -0.7913 -2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 0.8939 -2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3682 0.9139 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7687 1.8934 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4371 1.2640 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3716 2.4318 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8154 -1.1410 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2922 0.5898 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9340 -1.0663 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9240 -0.3711 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1620 -2.5844 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 1.5572 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 2.6291 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8041 3.0795 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 1.9900 2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 5.8972 2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2851 7.1309 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 6.4140 3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8498 1.5312 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0019 -1.1615 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4725 0.0709 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 -1.4958 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1813 2.2240 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6862 2.4043 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6619 0.6911 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1294 -1.6079 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3406 -3.2592 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0410 -2.5681 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 -1.0651 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 -2.9589 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6359 -4.4541 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 -3.4201 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9105 -3.2306 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
5 16 1 0
16 17 1 1
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
16 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
28 39 1 0
39 40 1 0
40 41 1 0
40 2 1 0
39 16 1 0
38 30 1 0
38 33 1 0
1 42 1 0
1 43 1 0
3 44 1 6
4 45 1 0
5 46 1 1
6 47 1 0
7 48 1 0
8 49 1 0
8 50 1 0
9 51 1 6
10 52 1 0
10 53 1 0
10 54 1 0
11 55 1 0
13 56 1 0
13 57 1 0
13 58 1 0
14 59 1 0
19 60 1 0
19 61 1 0
20 62 1 0
20 63 1 0
24 64 1 0
24 65 1 0
24 66 1 0
27 67 1 0
28 68 1 6
29 69 1 0
29 70 1 0
31 71 1 0
32 72 1 0
34 73 1 0
35 74 1 0
36 75 1 0
37 76 1 0
39 77 1 1
40 78 1 1
41 79 1 0
41 80 1 0
41 81 1 0
M END
3D SDF for NP0017000 (Yamchaetoglobosin A)
Mrv1652307042107243D
81 84 0 0 0 0 999 V2000
1.3880 -3.5148 -2.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7241 -2.6052 -1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1514 -1.6399 -2.5405 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1310 -2.2888 -3.3023 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9169 -0.8956 -1.4430 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0665 -0.1696 -2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2947 -0.5614 -1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 0.0252 -2.1813 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3989 0.4903 -1.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6677 1.5573 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6325 -0.6280 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8615 -1.0167 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0603 -0.4121 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0667 -2.1285 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1694 -2.5660 1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0580 -0.1190 -0.6512 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6142 0.8266 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8044 0.6190 0.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 1.9339 0.9949 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9409 2.7054 1.8600 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2728 3.8374 2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 3.6352 3.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3050 5.1222 2.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3590 6.1976 2.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 0.6546 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 1.1647 -2.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 0.7415 -0.5839 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 -0.5632 0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0523 -0.4567 1.3732 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4153 0.1288 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7944 1.4195 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1255 1.5511 1.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5954 0.3595 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8586 -0.0318 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1428 -1.3215 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0938 -2.2522 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8355 -1.8332 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5425 -0.5538 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9490 -1.0845 0.1170 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8235 -2.5023 -0.3715 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9374 -3.3880 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 -3.5654 -3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0566 -4.2615 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 -0.9741 -3.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7378 -1.6249 -3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3231 -1.6982 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9761 0.6862 -2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 -1.4299 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0741 -0.7913 -2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 0.8939 -2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3682 0.9139 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7687 1.8934 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4371 1.2640 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3716 2.4318 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8154 -1.1410 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2922 0.5898 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9340 -1.0663 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9240 -0.3711 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1620 -2.5844 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 1.5572 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 2.6291 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8041 3.0795 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 1.9900 2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 5.8972 2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2851 7.1309 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 6.4140 3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8498 1.5312 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0019 -1.1615 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4725 0.0709 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 -1.4958 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1813 2.2240 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6862 2.4043 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6619 0.6911 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1294 -1.6079 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3406 -3.2592 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0410 -2.5681 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 -1.0651 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 -2.9589 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6359 -4.4541 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 -3.4201 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9105 -3.2306 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
5 16 1 0 0 0 0
16 17 1 1 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
16 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 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 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
28 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 2 1 0 0 0 0
39 16 1 0 0 0 0
38 30 1 0 0 0 0
38 33 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
3 44 1 6 0 0 0
4 45 1 0 0 0 0
5 46 1 1 0 0 0
6 47 1 0 0 0 0
7 48 1 0 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
9 51 1 6 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
10 54 1 0 0 0 0
11 55 1 0 0 0 0
13 56 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
14 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 6 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
34 73 1 0 0 0 0
35 74 1 0 0 0 0
36 75 1 0 0 0 0
37 76 1 0 0 0 0
39 77 1 1 0 0 0
40 78 1 1 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
M END
> <DATABASE_ID>
NP0017000
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C(=C([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@@]([H])(N([H])C(=O)[C@@]2(C(=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@@]1([H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(C(\[H])=C(\C([H])=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C33H40N2O6/c1-19(15-20(2)18-36)9-8-11-25-31(39)22(4)21(3)30-27(16-23-17-34-26-12-7-6-10-24(23)26)35-32(40)33(25,30)28(37)13-14-29(38)41-5/h6-8,10-12,15,17-19,21,25,27,30-31,34,39H,4,9,13-14,16H2,1-3,5H3,(H,35,40)/b11-8+,20-15+/t19-,21+,25-,27-,30-,31+,33+/m0/s1
> <INCHI_KEY>
XVACANNIRRWPTB-YUUCEKJRSA-N
> <FORMULA>
C33H40N2O6
> <MOLECULAR_WEIGHT>
560.691
> <EXACT_MASS>
560.288637016
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
62.55362379784182
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl 4-[(1S,3aR,4R,5S,7S,7aR)-4-[(1E,4S,5E)-4,6-dimethyl-7-oxohepta-1,5-dien-1-yl]-5-hydroxy-1-[(1H-indol-3-yl)methyl]-7-methyl-6-methylidene-3-oxo-octahydro-1H-isoindol-3a-yl]-4-oxobutanoate
> <ALOGPS_LOGP>
3.49
> <JCHEM_LOGP>
3.841093378
> <ALOGPS_LOGS>
-5.45
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.518979090114495
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.909741602369245
> <JCHEM_PKA_STRONGEST_BASIC>
-2.399691120009736
> <JCHEM_POLAR_SURFACE_AREA>
125.56
> <JCHEM_REFRACTIVITY>
158.58319999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.00e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[(1S,3aR,4R,5S,7S,7aR)-4-[(1E,4S,5E)-4,6-dimethyl-7-oxohepta-1,5-dien-1-yl]-5-hydroxy-1-(1H-indol-3-ylmethyl)-7-methyl-6-methylidene-3-oxo-hexahydroisoindol-3a-yl]-4-oxobutanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017000 (Yamchaetoglobosin A)
RDKit 3D
81 84 0 0 0 0 0 0 0 0999 V2000
1.3880 -3.5148 -2.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7241 -2.6052 -1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1514 -1.6399 -2.5405 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1310 -2.2888 -3.3023 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9169 -0.8956 -1.4430 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0665 -0.1696 -2.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2947 -0.5614 -1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 0.0252 -2.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3989 0.4903 -1.0304 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6677 1.5573 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6325 -0.6280 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8615 -1.0167 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0603 -0.4121 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0667 -2.1285 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1694 -2.5660 1.5128 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0580 -0.1190 -0.6512 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6142 0.8266 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8044 0.6190 0.5260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 1.9339 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 2.7054 1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2728 3.8374 2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 3.6352 3.6062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3050 5.1222 2.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3590 6.1976 2.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 0.6546 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 1.1647 -2.5734 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 0.7415 -0.5839 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 -0.5632 0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0523 -0.4567 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4153 0.1288 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7944 1.4195 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1255 1.5511 1.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5954 0.3595 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8586 -0.0318 0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1428 -1.3215 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0938 -2.2522 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8355 -1.8332 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5425 -0.5538 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9490 -1.0845 0.1170 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8235 -2.5023 -0.3715 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9374 -3.3880 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 -3.5654 -3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0566 -4.2615 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3860 -0.9741 -3.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7378 -1.6249 -3.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3231 -1.6982 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9761 0.6862 -2.6988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4252 -1.4299 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0741 -0.7913 -2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 0.8939 -2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3682 0.9139 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7687 1.8934 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4371 1.2640 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3716 2.4318 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8154 -1.1410 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2922 0.5898 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9340 -1.0663 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9240 -0.3711 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1620 -2.5844 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8084 1.5572 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 2.6291 0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8041 3.0795 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3096 1.9900 2.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 5.8972 2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2851 7.1309 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1308 6.4140 3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8498 1.5312 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0019 -1.1615 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4725 0.0709 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 -1.4958 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1813 2.2240 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6862 2.4043 1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6619 0.6911 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1294 -1.6079 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3406 -3.2592 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0410 -2.5681 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 -1.0651 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 -2.9589 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6359 -4.4541 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0067 -3.4201 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9105 -3.2306 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 2 0
12 13 1 0
12 14 1 0
14 15 2 0
5 16 1 0
16 17 1 1
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
16 25 1 0
25 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 2 0
28 39 1 0
39 40 1 0
40 41 1 0
40 2 1 0
39 16 1 0
38 30 1 0
38 33 1 0
1 42 1 0
1 43 1 0
3 44 1 6
4 45 1 0
5 46 1 1
6 47 1 0
7 48 1 0
8 49 1 0
8 50 1 0
9 51 1 6
10 52 1 0
10 53 1 0
10 54 1 0
11 55 1 0
13 56 1 0
13 57 1 0
13 58 1 0
14 59 1 0
19 60 1 0
19 61 1 0
20 62 1 0
20 63 1 0
24 64 1 0
24 65 1 0
24 66 1 0
27 67 1 0
28 68 1 6
29 69 1 0
29 70 1 0
31 71 1 0
32 72 1 0
34 73 1 0
35 74 1 0
36 75 1 0
37 76 1 0
39 77 1 1
40 78 1 1
41 79 1 0
41 80 1 0
41 81 1 0
M END
PDB for NP0017000 (Yamchaetoglobosin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 1.388 -3.515 -2.496 0.00 0.00 C+0 HETATM 2 C UNK 0 0.724 -2.605 -1.825 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.151 -1.640 -2.541 0.00 0.00 C+0 HETATM 4 O UNK 0 -1.131 -2.289 -3.302 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.917 -0.896 -1.443 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.067 -0.170 -2.017 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.295 -0.561 -1.709 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.553 0.025 -2.181 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.399 0.490 -1.030 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.668 1.557 -0.276 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.633 -0.628 -0.059 0.00 0.00 C+0 HETATM 12 C UNK 0 -6.862 -1.017 0.223 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.060 -0.412 -0.365 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.067 -2.128 1.182 0.00 0.00 C+0 HETATM 15 O UNK 0 -8.169 -2.566 1.513 0.00 0.00 O+0 HETATM 16 C UNK 0 0.058 -0.119 -0.651 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.614 0.827 0.315 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.804 0.619 0.526 0.00 0.00 O+0 HETATM 19 C UNK 0 0.041 1.934 0.995 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.941 2.705 1.860 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.273 3.837 2.539 0.00 0.00 C+0 HETATM 22 O UNK 0 0.348 3.635 3.606 0.00 0.00 O+0 HETATM 23 O UNK 0 -0.305 5.122 2.038 0.00 0.00 O+0 HETATM 24 C UNK 0 0.359 6.198 2.713 0.00 0.00 C+0 HETATM 25 C UNK 0 1.052 0.655 -1.431 0.00 0.00 C+0 HETATM 26 O UNK 0 1.008 1.165 -2.573 0.00 0.00 O+0 HETATM 27 N UNK 0 2.202 0.742 -0.584 0.00 0.00 N+0 HETATM 28 C UNK 0 2.353 -0.563 0.060 0.00 0.00 C+0 HETATM 29 C UNK 0 3.052 -0.457 1.373 0.00 0.00 C+0 HETATM 30 C UNK 0 4.415 0.129 1.245 0.00 0.00 C+0 HETATM 31 C UNK 0 4.794 1.420 1.494 0.00 0.00 C+0 HETATM 32 N UNK 0 6.125 1.551 1.240 0.00 0.00 N+0 HETATM 33 C UNK 0 6.595 0.360 0.835 0.00 0.00 C+0 HETATM 34 C UNK 0 7.859 -0.032 0.470 0.00 0.00 C+0 HETATM 35 C UNK 0 8.143 -1.321 0.087 0.00 0.00 C+0 HETATM 36 C UNK 0 7.094 -2.252 0.075 0.00 0.00 C+0 HETATM 37 C UNK 0 5.835 -1.833 0.447 0.00 0.00 C+0 HETATM 38 C UNK 0 5.543 -0.554 0.829 0.00 0.00 C+0 HETATM 39 C UNK 0 0.949 -1.085 0.117 0.00 0.00 C+0 HETATM 40 C UNK 0 0.824 -2.502 -0.372 0.00 0.00 C+0 HETATM 41 C UNK 0 1.937 -3.388 0.128 0.00 0.00 C+0 HETATM 42 H UNK 0 1.296 -3.565 -3.600 0.00 0.00 H+0 HETATM 43 H UNK 0 2.057 -4.261 -2.100 0.00 0.00 H+0 HETATM 44 H UNK 0 0.386 -0.974 -3.220 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.738 -1.625 -3.682 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.323 -1.698 -0.785 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.976 0.686 -2.699 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.425 -1.430 -1.027 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.074 -0.791 -2.766 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.400 0.894 -2.860 0.00 0.00 H+0 HETATM 51 H UNK 0 -6.368 0.914 -1.377 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.769 1.893 -0.839 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.437 1.264 0.784 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.372 2.432 -0.145 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.815 -1.141 0.428 0.00 0.00 H+0 HETATM 56 H UNK 0 -8.292 0.590 0.044 0.00 0.00 H+0 HETATM 57 H UNK 0 -8.934 -1.066 -0.220 0.00 0.00 H+0 HETATM 58 H UNK 0 -7.924 -0.371 -1.480 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.162 -2.584 1.619 0.00 0.00 H+0 HETATM 60 H UNK 0 0.808 1.557 1.683 0.00 0.00 H+0 HETATM 61 H UNK 0 0.579 2.629 0.301 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.804 3.079 1.311 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.310 1.990 2.621 0.00 0.00 H+0 HETATM 64 H UNK 0 1.430 5.897 2.826 0.00 0.00 H+0 HETATM 65 H UNK 0 0.285 7.131 2.113 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.131 6.414 3.684 0.00 0.00 H+0 HETATM 67 H UNK 0 2.850 1.531 -0.406 0.00 0.00 H+0 HETATM 68 H UNK 0 3.002 -1.161 -0.641 0.00 0.00 H+0 HETATM 69 H UNK 0 2.473 0.071 2.145 0.00 0.00 H+0 HETATM 70 H UNK 0 3.210 -1.496 1.797 0.00 0.00 H+0 HETATM 71 H UNK 0 4.181 2.224 1.827 0.00 0.00 H+0 HETATM 72 H UNK 0 6.686 2.404 1.337 0.00 0.00 H+0 HETATM 73 H UNK 0 8.662 0.691 0.483 0.00 0.00 H+0 HETATM 74 H UNK 0 9.129 -1.608 -0.199 0.00 0.00 H+0 HETATM 75 H UNK 0 7.341 -3.259 -0.227 0.00 0.00 H+0 HETATM 76 H UNK 0 5.041 -2.568 0.430 0.00 0.00 H+0 HETATM 77 H UNK 0 0.611 -1.065 1.170 0.00 0.00 H+0 HETATM 78 H UNK 0 -0.116 -2.959 0.074 0.00 0.00 H+0 HETATM 79 H UNK 0 1.636 -4.454 -0.163 0.00 0.00 H+0 HETATM 80 H UNK 0 2.007 -3.420 1.252 0.00 0.00 H+0 HETATM 81 H UNK 0 2.910 -3.231 -0.366 0.00 0.00 H+0 CONECT 1 2 42 43 CONECT 2 1 3 40 CONECT 3 2 4 5 44 CONECT 4 3 45 CONECT 5 3 6 16 46 CONECT 6 5 7 47 CONECT 7 6 8 48 CONECT 8 7 9 49 50 CONECT 9 8 10 11 51 CONECT 10 9 52 53 54 CONECT 11 9 12 55 CONECT 12 11 13 14 CONECT 13 12 56 57 58 CONECT 14 12 15 59 CONECT 15 14 CONECT 16 5 17 25 39 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 60 61 CONECT 20 19 21 62 63 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 64 65 66 CONECT 25 16 26 27 CONECT 26 25 CONECT 27 25 28 67 CONECT 28 27 29 39 68 CONECT 29 28 30 69 70 CONECT 30 29 31 38 CONECT 31 30 32 71 CONECT 32 31 33 72 CONECT 33 32 34 38 CONECT 34 33 35 73 CONECT 35 34 36 74 CONECT 36 35 37 75 CONECT 37 36 38 76 CONECT 38 37 30 33 CONECT 39 28 40 16 77 CONECT 40 39 41 2 78 CONECT 41 40 79 80 81 CONECT 42 1 CONECT 43 1 CONECT 44 3 CONECT 45 4 CONECT 46 5 CONECT 47 6 CONECT 48 7 CONECT 49 8 CONECT 50 8 CONECT 51 9 CONECT 52 10 CONECT 53 10 CONECT 54 10 CONECT 55 11 CONECT 56 13 CONECT 57 13 CONECT 58 13 CONECT 59 14 CONECT 60 19 CONECT 61 19 CONECT 62 20 CONECT 63 20 CONECT 64 24 CONECT 65 24 CONECT 66 24 CONECT 67 27 CONECT 68 28 CONECT 69 29 CONECT 70 29 CONECT 71 31 CONECT 72 32 CONECT 73 34 CONECT 74 35 CONECT 75 36 CONECT 76 37 CONECT 77 39 CONECT 78 40 CONECT 79 41 CONECT 80 41 CONECT 81 41 MASTER 0 0 0 0 0 0 0 0 81 0 168 0 END SMILES for NP0017000 (Yamchaetoglobosin A)[H]O[C@]1([H])C(=C([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@@]([H])(N([H])C(=O)[C@@]2(C(=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@@]1([H])C(\[H])=C(/[H])C([H])([H])[C@@]([H])(C(\[H])=C(\C([H])=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12 INCHI for NP0017000 (Yamchaetoglobosin A)InChI=1S/C33H40N2O6/c1-19(15-20(2)18-36)9-8-11-25-31(39)22(4)21(3)30-27(16-23-17-34-26-12-7-6-10-24(23)26)35-32(40)33(25,30)28(37)13-14-29(38)41-5/h6-8,10-12,15,17-19,21,25,27,30-31,34,39H,4,9,13-14,16H2,1-3,5H3,(H,35,40)/b11-8+,20-15+/t19-,21+,25-,27-,30-,31+,33+/m0/s1 3D Structure for NP0017000 (Yamchaetoglobosin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C33H40N2O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 560.6910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 560.28864 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | methyl 4-[(1S,3aR,4R,5S,7S,7aR)-4-[(1E,4S,5E)-4,6-dimethyl-7-oxohepta-1,5-dien-1-yl]-5-hydroxy-1-[(1H-indol-3-yl)methyl]-7-methyl-6-methylidene-3-oxo-octahydro-1H-isoindol-3a-yl]-4-oxobutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | methyl 4-[(1S,3aR,4R,5S,7S,7aR)-4-[(1E,4S,5E)-4,6-dimethyl-7-oxohepta-1,5-dien-1-yl]-5-hydroxy-1-(1H-indol-3-ylmethyl)-7-methyl-6-methylidene-3-oxo-hexahydroisoindol-3a-yl]-4-oxobutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(=O)CCC(=O)[C@]12[C@H]([C@H](CC3=CNC4=CC=CC=C34)NC1=O)[C@H](C)C(=C)[C@@H](O)[C@@H]2\C=C\C[C@H](C)\C=C(/C)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C33H40N2O6/c1-19(15-20(2)18-36)9-8-11-25-31(39)22(4)21(3)30-27(16-23-17-34-26-12-7-6-10-24(23)26)35-32(40)33(25,30)28(37)13-14-29(38)41-5/h6-8,10-12,15,17-19,21,25,27,30-31,34,39H,4,9,13-14,16H2,1-3,5H3,(H,35,40)/b11-8+,20-15+/t19-,21+,25-,27-,30-,31+,33+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XVACANNIRRWPTB-YUUCEKJRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA024575 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78441866 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139591689 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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