Showing NP-Card for Gloeophyllin E (NP0014125)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:22:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:16:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014125 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gloeophyllin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Gloeophyllin E is found in Gloeophyllum abietinum. Based on a literature review very few articles have been published on 16-(acetyloxy)-5-hydroxy-2,6,15-trimethyl-14-(6-methyl-5-methylideneheptan-2-yl)-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-ene-6-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014125 (Gloeophyllin E)
Mrv1652307042107003D
86 89 0 0 0 0 999 V2000
4.8839 0.9494 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6185 0.2198 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9555 -0.6790 -0.0770 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4458 -0.6259 -0.1903 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7794 -1.5139 0.8012 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2324 -2.9365 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3246 -1.4887 0.8797 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8886 -2.4571 1.9584 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5841 -2.1280 2.0901 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5955 -0.6414 1.9965 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8837 -0.0582 1.4939 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0229 -0.6726 2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 -1.4482 3.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 -0.2941 1.6627 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5467 -0.5157 0.2010 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3188 -0.9185 -0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2634 -2.4475 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 -0.4564 -1.9874 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8054 -0.5786 -2.5307 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7763 0.2751 -1.7755 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1383 1.3762 -2.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2509 0.6981 -0.4155 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4007 1.9118 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4395 0.9515 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5639 2.0369 1.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4007 -0.0595 0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0647 -0.3476 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0246 -0.0481 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1756 0.5223 -0.0706 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0210 1.8824 0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 2.9325 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 4.3362 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5181 2.6369 -1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 -0.2136 1.1740 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3948 0.7570 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0942 0.3176 -1.1462 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5139 1.2825 -2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7018 0.7883 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 0.9358 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3656 1.6164 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3568 -1.6988 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3014 -0.3234 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 0.4352 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2098 -0.8747 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2225 -1.2605 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7504 -3.4037 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8324 -2.9798 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 -3.6203 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9001 -1.8920 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -2.2149 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 -3.5085 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8787 -2.4943 3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 -2.6626 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5134 -0.2732 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8641 1.0289 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1926 -0.7874 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4897 0.7984 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3024 -1.3497 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -2.7733 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3204 -2.8739 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1804 -2.7597 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7726 -1.1696 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9610 0.5312 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7449 -0.2101 -3.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0829 -1.6345 -2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6846 -0.3547 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0629 1.6422 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 2.3129 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8430 2.7489 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3673 1.8033 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8521 -0.1690 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 -0.2413 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9575 0.5353 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2736 4.4765 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3720 4.9112 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 4.7491 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 1.2120 2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 1.6327 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1410 0.2389 2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5156 -0.6727 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6390 1.3338 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1775 2.3205 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2509 0.9928 -3.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7938 0.5133 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6098 1.8855 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2852 0.2023 0.9878 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 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
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 6 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 1 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
16 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
29 34 1 0 0 0 0
34 35 1 1 0 0 0
2 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
34 7 1 0 0 0 0
34 10 1 0 0 0 0
27 11 1 0 0 0 0
22 15 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
3 41 1 0 0 0 0
3 42 1 0 0 0 0
4 43 1 0 0 0 0
4 44 1 0 0 0 0
5 45 1 1 0 0 0
6 46 1 0 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
7 49 1 6 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
9 52 1 0 0 0 0
9 53 1 0 0 0 0
10 54 1 1 0 0 0
11 55 1 6 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
15 58 1 1 0 0 0
17 59 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
18 62 1 0 0 0 0
18 63 1 0 0 0 0
19 64 1 0 0 0 0
19 65 1 0 0 0 0
20 66 1 1 0 0 0
21 67 1 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
26 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 6 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 6 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
M END
3D MOL for NP0014125 (Gloeophyllin E)
RDKit 3D
86 89 0 0 0 0 0 0 0 0999 V2000
4.8839 0.9494 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6185 0.2198 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9555 -0.6790 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4458 -0.6259 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7794 -1.5139 0.8012 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2324 -2.9365 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3246 -1.4887 0.8797 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8886 -2.4571 1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 -2.1280 2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5955 -0.6414 1.9965 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8837 -0.0582 1.4939 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0229 -0.6726 2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 -1.4482 3.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 -0.2941 1.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5467 -0.5157 0.2010 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3188 -0.9185 -0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2634 -2.4475 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 -0.4564 -1.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8054 -0.5786 -2.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7763 0.2751 -1.7755 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1383 1.3762 -2.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2509 0.6981 -0.4155 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4007 1.9118 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4395 0.9515 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5639 2.0369 1.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4007 -0.0595 0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0647 -0.3476 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0246 -0.0481 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1756 0.5223 -0.0706 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0210 1.8824 0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 2.9325 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 4.3362 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5181 2.6369 -1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 -0.2136 1.1740 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3948 0.7570 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0942 0.3176 -1.1462 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5139 1.2825 -2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7018 0.7883 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 0.9358 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3656 1.6164 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3568 -1.6988 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3014 -0.3234 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 0.4352 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2098 -0.8747 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2225 -1.2605 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7504 -3.4037 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8324 -2.9798 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 -3.6203 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9001 -1.8920 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -2.2149 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 -3.5085 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8787 -2.4943 3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 -2.6626 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5134 -0.2732 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8641 1.0289 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1926 -0.7874 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4897 0.7984 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3024 -1.3497 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -2.7733 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3204 -2.8739 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1804 -2.7597 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7726 -1.1696 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9610 0.5312 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7449 -0.2101 -3.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0829 -1.6345 -2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6846 -0.3547 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0629 1.6422 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 2.3129 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8430 2.7489 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3673 1.8033 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8521 -0.1690 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 -0.2413 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9575 0.5353 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2736 4.4765 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3720 4.9112 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 4.7491 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 1.2120 2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 1.6327 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1410 0.2389 2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5156 -0.6727 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6390 1.3338 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1775 2.3205 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2509 0.9928 -3.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7938 0.5133 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6098 1.8855 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2852 0.2023 0.9878 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
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 6
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 1
24 25 2 0
24 26 1 0
16 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 2 0
29 34 1 0
34 35 1 1
2 36 1 0
36 37 1 0
36 38 1 0
34 7 1 0
34 10 1 0
27 11 1 0
22 15 1 0
1 39 1 0
1 40 1 0
3 41 1 0
3 42 1 0
4 43 1 0
4 44 1 0
5 45 1 1
6 46 1 0
6 47 1 0
6 48 1 0
7 49 1 6
8 50 1 0
8 51 1 0
9 52 1 0
9 53 1 0
10 54 1 1
11 55 1 6
14 56 1 0
14 57 1 0
15 58 1 1
17 59 1 0
17 60 1 0
17 61 1 0
18 62 1 0
18 63 1 0
19 64 1 0
19 65 1 0
20 66 1 1
21 67 1 0
23 68 1 0
23 69 1 0
23 70 1 0
26 71 1 0
28 72 1 0
29 73 1 6
32 74 1 0
32 75 1 0
32 76 1 0
35 77 1 0
35 78 1 0
35 79 1 0
36 80 1 6
37 81 1 0
37 82 1 0
37 83 1 0
38 84 1 0
38 85 1 0
38 86 1 0
M END
3D SDF for NP0014125 (Gloeophyllin E)
Mrv1652307042107003D
86 89 0 0 0 0 999 V2000
4.8839 0.9494 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6185 0.2198 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9555 -0.6790 -0.0770 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4458 -0.6259 -0.1903 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7794 -1.5139 0.8012 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2324 -2.9365 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3246 -1.4887 0.8797 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8886 -2.4571 1.9584 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5841 -2.1280 2.0901 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5955 -0.6414 1.9965 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8837 -0.0582 1.4939 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0229 -0.6726 2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 -1.4482 3.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 -0.2941 1.6627 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5467 -0.5157 0.2010 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3188 -0.9185 -0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2634 -2.4475 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 -0.4564 -1.9874 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8054 -0.5786 -2.5307 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7763 0.2751 -1.7755 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1383 1.3762 -2.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2509 0.6981 -0.4155 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4007 1.9118 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4395 0.9515 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5639 2.0369 1.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4007 -0.0595 0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0647 -0.3476 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0246 -0.0481 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1756 0.5223 -0.0706 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0210 1.8824 0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 2.9325 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 4.3362 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5181 2.6369 -1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 -0.2136 1.1740 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3948 0.7570 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0942 0.3176 -1.1462 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5139 1.2825 -2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7018 0.7883 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 0.9358 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3656 1.6164 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3568 -1.6988 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3014 -0.3234 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 0.4352 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2098 -0.8747 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2225 -1.2605 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7504 -3.4037 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8324 -2.9798 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 -3.6203 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9001 -1.8920 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -2.2149 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 -3.5085 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8787 -2.4943 3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 -2.6626 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5134 -0.2732 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8641 1.0289 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1926 -0.7874 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4897 0.7984 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3024 -1.3497 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -2.7733 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3204 -2.8739 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1804 -2.7597 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7726 -1.1696 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9610 0.5312 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7449 -0.2101 -3.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0829 -1.6345 -2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6846 -0.3547 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0629 1.6422 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 2.3129 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8430 2.7489 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3673 1.8033 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8521 -0.1690 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 -0.2413 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9575 0.5353 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2736 4.4765 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3720 4.9112 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 4.7491 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 1.2120 2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 1.6327 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1410 0.2389 2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5156 -0.6727 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6390 1.3338 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1775 2.3205 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2509 0.9928 -3.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7938 0.5133 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6098 1.8855 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2852 0.2023 0.9878 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 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
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 6 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 1 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
16 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
29 34 1 0 0 0 0
34 35 1 1 0 0 0
2 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
34 7 1 0 0 0 0
34 10 1 0 0 0 0
27 11 1 0 0 0 0
22 15 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
3 41 1 0 0 0 0
3 42 1 0 0 0 0
4 43 1 0 0 0 0
4 44 1 0 0 0 0
5 45 1 1 0 0 0
6 46 1 0 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
7 49 1 6 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
9 52 1 0 0 0 0
9 53 1 0 0 0 0
10 54 1 1 0 0 0
11 55 1 6 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
15 58 1 1 0 0 0
17 59 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
18 62 1 0 0 0 0
18 63 1 0 0 0 0
19 64 1 0 0 0 0
19 65 1 0 0 0 0
20 66 1 1 0 0 0
21 67 1 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
26 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 6 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 6 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014125
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]2(C3=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@]3([H])C(=O)C([H])([H])[C@@]12[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C32H48O6/c1-17(2)18(3)9-10-19(4)21-11-12-22-28-23(15-27(31(21,22)7)38-20(5)33)30(6)14-13-26(35)32(8,29(36)37)25(30)16-24(28)34/h15,17,19,21-22,25-28,35H,3,9-14,16H2,1-2,4-8H3,(H,36,37)/t19-,21+,22+,25+,26-,27+,28-,30-,31+,32-/m0/s1
> <INCHI_KEY>
JWNXGTYVLOAQEH-UHFFFAOYSA-N
> <FORMULA>
C32H48O6
> <MOLECULAR_WEIGHT>
528.73
> <EXACT_MASS>
528.345089266
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
86
> <JCHEM_AVERAGE_POLARIZABILITY>
60.59689172638714
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5S,6S,7R,10S,11R,14R,15R,16R)-16-(acetyloxy)-5-hydroxy-2,6,15-trimethyl-14-[(2S)-6-methyl-5-methylideneheptan-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-ene-6-carboxylic acid
> <ALOGPS_LOGP>
5.12
> <JCHEM_LOGP>
5.429899851333332
> <ALOGPS_LOGS>
-6.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.70398026928892
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.125175679053965
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0383332440562416
> <JCHEM_POLAR_SURFACE_AREA>
100.9
> <JCHEM_REFRACTIVITY>
146.70980000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.24e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,6S,7R,10S,11R,14R,15R,16R)-16-(acetyloxy)-5-hydroxy-2,6,15-trimethyl-14-[(2S)-6-methyl-5-methylideneheptan-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-ene-6-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014125 (Gloeophyllin E)
RDKit 3D
86 89 0 0 0 0 0 0 0 0999 V2000
4.8839 0.9494 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6185 0.2198 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9555 -0.6790 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4458 -0.6259 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7794 -1.5139 0.8012 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2324 -2.9365 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3246 -1.4887 0.8797 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8886 -2.4571 1.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 -2.1280 2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5955 -0.6414 1.9965 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8837 -0.0582 1.4939 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0229 -0.6726 2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9673 -1.4482 3.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3913 -0.2941 1.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5467 -0.5157 0.2010 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3188 -0.9185 -0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2634 -2.4475 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3902 -0.4564 -1.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8054 -0.5786 -2.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7763 0.2751 -1.7755 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1383 1.3762 -2.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2509 0.6981 -0.4155 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4007 1.9118 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4395 0.9515 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5639 2.0369 1.0175 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4007 -0.0595 0.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0647 -0.3476 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0246 -0.0481 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1756 0.5223 -0.0706 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0210 1.8824 0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6749 2.9325 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4563 4.3362 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5181 2.6369 -1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6149 -0.2136 1.1740 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3948 0.7570 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0942 0.3176 -1.1462 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5139 1.2825 -2.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7018 0.7883 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 0.9358 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3656 1.6164 -2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3568 -1.6988 -0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3014 -0.3234 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 0.4352 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2098 -0.8747 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2225 -1.2605 1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7504 -3.4037 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8324 -2.9798 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3642 -3.6203 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9001 -1.8920 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -2.2149 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 -3.5085 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8787 -2.4943 3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 -2.6626 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5134 -0.2732 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8641 1.0289 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1926 -0.7874 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4897 0.7984 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3024 -1.3497 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -2.7733 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3204 -2.8739 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1804 -2.7597 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7726 -1.1696 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9610 0.5312 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7449 -0.2101 -3.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0829 -1.6345 -2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6846 -0.3547 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0629 1.6422 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4429 2.3129 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8430 2.7489 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3673 1.8033 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8521 -0.1690 1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1085 -0.2413 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9575 0.5353 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2736 4.4765 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3720 4.9112 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 4.7491 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 1.2120 2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7816 1.6327 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1410 0.2389 2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5156 -0.6727 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6390 1.3338 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1775 2.3205 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2509 0.9928 -3.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7938 0.5133 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6098 1.8855 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2852 0.2023 0.9878 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
4 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 6
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 1
24 25 2 0
24 26 1 0
16 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 2 0
29 34 1 0
34 35 1 1
2 36 1 0
36 37 1 0
36 38 1 0
34 7 1 0
34 10 1 0
27 11 1 0
22 15 1 0
1 39 1 0
1 40 1 0
3 41 1 0
3 42 1 0
4 43 1 0
4 44 1 0
5 45 1 1
6 46 1 0
6 47 1 0
6 48 1 0
7 49 1 6
8 50 1 0
8 51 1 0
9 52 1 0
9 53 1 0
10 54 1 1
11 55 1 6
14 56 1 0
14 57 1 0
15 58 1 1
17 59 1 0
17 60 1 0
17 61 1 0
18 62 1 0
18 63 1 0
19 64 1 0
19 65 1 0
20 66 1 1
21 67 1 0
23 68 1 0
23 69 1 0
23 70 1 0
26 71 1 0
28 72 1 0
29 73 1 6
32 74 1 0
32 75 1 0
32 76 1 0
35 77 1 0
35 78 1 0
35 79 1 0
36 80 1 6
37 81 1 0
37 82 1 0
37 83 1 0
38 84 1 0
38 85 1 0
38 86 1 0
M END
PDB for NP0014125 (Gloeophyllin E)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 4.884 0.949 -1.878 0.00 0.00 C+0 HETATM 2 C UNK 0 5.619 0.220 -1.061 0.00 0.00 C+0 HETATM 3 C UNK 0 4.955 -0.679 -0.077 0.00 0.00 C+0 HETATM 4 C UNK 0 3.446 -0.626 -0.190 0.00 0.00 C+0 HETATM 5 C UNK 0 2.779 -1.514 0.801 0.00 0.00 C+0 HETATM 6 C UNK 0 3.232 -2.937 0.538 0.00 0.00 C+0 HETATM 7 C UNK 0 1.325 -1.489 0.880 0.00 0.00 C+0 HETATM 8 C UNK 0 0.889 -2.457 1.958 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.584 -2.128 2.090 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.596 -0.641 1.996 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.884 -0.058 1.494 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.023 -0.673 2.174 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.967 -1.448 3.098 0.00 0.00 O+0 HETATM 14 C UNK 0 -4.391 -0.294 1.663 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.547 -0.516 0.201 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.319 -0.919 -0.530 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.263 -2.447 -0.609 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.390 -0.456 -1.987 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.805 -0.579 -2.531 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.776 0.275 -1.776 0.00 0.00 C+0 HETATM 21 O UNK 0 -6.138 1.376 -2.522 0.00 0.00 O+0 HETATM 22 C UNK 0 -5.251 0.698 -0.416 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.401 1.912 -0.473 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.439 0.952 0.438 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.564 2.037 1.018 0.00 0.00 O+0 HETATM 26 O UNK 0 -7.401 -0.060 0.565 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.065 -0.348 0.023 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.025 -0.048 -0.722 0.00 0.00 C+0 HETATM 29 C UNK 0 0.176 0.522 -0.071 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.021 1.882 0.299 0.00 0.00 O+0 HETATM 31 C UNK 0 0.675 2.933 -0.275 0.00 0.00 C+0 HETATM 32 C UNK 0 0.456 4.336 0.122 0.00 0.00 C+0 HETATM 33 O UNK 0 1.518 2.637 -1.167 0.00 0.00 O+0 HETATM 34 C UNK 0 0.615 -0.214 1.174 0.00 0.00 C+0 HETATM 35 C UNK 0 1.395 0.757 2.036 0.00 0.00 C+0 HETATM 36 C UNK 0 7.094 0.318 -1.146 0.00 0.00 C+0 HETATM 37 C UNK 0 7.514 1.283 -2.212 0.00 0.00 C+0 HETATM 38 C UNK 0 7.702 0.788 0.158 0.00 0.00 C+0 HETATM 39 H UNK 0 3.806 0.936 -1.879 0.00 0.00 H+0 HETATM 40 H UNK 0 5.366 1.616 -2.609 0.00 0.00 H+0 HETATM 41 H UNK 0 5.357 -1.699 -0.298 0.00 0.00 H+0 HETATM 42 H UNK 0 5.301 -0.323 0.921 0.00 0.00 H+0 HETATM 43 H UNK 0 3.184 0.435 -0.011 0.00 0.00 H+0 HETATM 44 H UNK 0 3.210 -0.875 -1.244 0.00 0.00 H+0 HETATM 45 H UNK 0 3.223 -1.260 1.808 0.00 0.00 H+0 HETATM 46 H UNK 0 3.750 -3.404 1.372 0.00 0.00 H+0 HETATM 47 H UNK 0 3.832 -2.980 -0.420 0.00 0.00 H+0 HETATM 48 H UNK 0 2.364 -3.620 0.291 0.00 0.00 H+0 HETATM 49 H UNK 0 0.900 -1.892 -0.081 0.00 0.00 H+0 HETATM 50 H UNK 0 1.356 -2.215 2.941 0.00 0.00 H+0 HETATM 51 H UNK 0 0.968 -3.509 1.706 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.879 -2.494 3.111 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.101 -2.663 1.295 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.513 -0.273 3.064 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.864 1.029 1.658 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.193 -0.787 2.261 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.490 0.798 1.901 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.302 -1.350 0.080 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.353 -2.773 -1.150 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.320 -2.874 0.408 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.180 -2.760 -1.152 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.773 -1.170 -2.602 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.961 0.531 -2.146 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.745 -0.210 -3.585 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.083 -1.635 -2.592 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.685 -0.355 -1.577 0.00 0.00 H+0 HETATM 67 H UNK 0 -7.063 1.642 -2.334 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.443 2.313 -1.528 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.843 2.749 0.143 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.367 1.803 -0.154 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.852 -0.169 1.460 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.109 -0.241 -1.795 0.00 0.00 H+0 HETATM 73 H UNK 0 0.958 0.535 -0.855 0.00 0.00 H+0 HETATM 74 H UNK 0 0.274 4.476 1.194 0.00 0.00 H+0 HETATM 75 H UNK 0 1.372 4.911 -0.174 0.00 0.00 H+0 HETATM 76 H UNK 0 -0.401 4.749 -0.454 0.00 0.00 H+0 HETATM 77 H UNK 0 0.682 1.212 2.789 0.00 0.00 H+0 HETATM 78 H UNK 0 1.782 1.633 1.489 0.00 0.00 H+0 HETATM 79 H UNK 0 2.141 0.239 2.644 0.00 0.00 H+0 HETATM 80 H UNK 0 7.516 -0.673 -1.373 0.00 0.00 H+0 HETATM 81 H UNK 0 8.639 1.334 -2.169 0.00 0.00 H+0 HETATM 82 H UNK 0 7.178 2.321 -1.994 0.00 0.00 H+0 HETATM 83 H UNK 0 7.251 0.993 -3.230 0.00 0.00 H+0 HETATM 84 H UNK 0 8.794 0.513 0.096 0.00 0.00 H+0 HETATM 85 H UNK 0 7.610 1.886 0.287 0.00 0.00 H+0 HETATM 86 H UNK 0 7.285 0.202 0.988 0.00 0.00 H+0 CONECT 1 2 39 40 CONECT 2 1 3 36 CONECT 3 2 4 41 42 CONECT 4 3 5 43 44 CONECT 5 4 6 7 45 CONECT 6 5 46 47 48 CONECT 7 5 8 34 49 CONECT 8 7 9 50 51 CONECT 9 8 10 52 53 CONECT 10 9 11 34 54 CONECT 11 10 12 27 55 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 56 57 CONECT 15 14 16 22 58 CONECT 16 15 17 18 27 CONECT 17 16 59 60 61 CONECT 18 16 19 62 63 CONECT 19 18 20 64 65 CONECT 20 19 21 22 66 CONECT 21 20 67 CONECT 22 20 23 24 15 CONECT 23 22 68 69 70 CONECT 24 22 25 26 CONECT 25 24 CONECT 26 24 71 CONECT 27 16 28 11 CONECT 28 27 29 72 CONECT 29 28 30 34 73 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 74 75 76 CONECT 33 31 CONECT 34 29 35 7 10 CONECT 35 34 77 78 79 CONECT 36 2 37 38 80 CONECT 37 36 81 82 83 CONECT 38 36 84 85 86 CONECT 39 1 CONECT 40 1 CONECT 41 3 CONECT 42 3 CONECT 43 4 CONECT 44 4 CONECT 45 5 CONECT 46 6 CONECT 47 6 CONECT 48 6 CONECT 49 7 CONECT 50 8 CONECT 51 8 CONECT 52 9 CONECT 53 9 CONECT 54 10 CONECT 55 11 CONECT 56 14 CONECT 57 14 CONECT 58 15 CONECT 59 17 CONECT 60 17 CONECT 61 17 CONECT 62 18 CONECT 63 18 CONECT 64 19 CONECT 65 19 CONECT 66 20 CONECT 67 21 CONECT 68 23 CONECT 69 23 CONECT 70 23 CONECT 71 26 CONECT 72 28 CONECT 73 29 CONECT 74 32 CONECT 75 32 CONECT 76 32 CONECT 77 35 CONECT 78 35 CONECT 79 35 CONECT 80 36 CONECT 81 37 CONECT 82 37 CONECT 83 37 CONECT 84 38 CONECT 85 38 CONECT 86 38 MASTER 0 0 0 0 0 0 0 0 86 0 178 0 END SMILES for NP0014125 (Gloeophyllin E)[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]2(C3=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@]3([H])C(=O)C([H])([H])[C@@]12[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0014125 (Gloeophyllin E)InChI=1S/C32H48O6/c1-17(2)18(3)9-10-19(4)21-11-12-22-28-23(15-27(31(21,22)7)38-20(5)33)30(6)14-13-26(35)32(8,29(36)37)25(30)16-24(28)34/h15,17,19,21-22,25-28,35H,3,9-14,16H2,1-2,4-8H3,(H,36,37)/t19-,21+,22+,25+,26-,27+,28-,30-,31+,32-/m0/s1 3D Structure for NP0014125 (Gloeophyllin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C32H48O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 528.7300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 528.34509 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,5S,6S,7R,10S,11R,14R,15R,16R)-16-(acetyloxy)-5-hydroxy-2,6,15-trimethyl-14-[(2S)-6-methyl-5-methylideneheptan-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-ene-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,5S,6S,7R,10S,11R,14R,15R,16R)-16-(acetyloxy)-5-hydroxy-2,6,15-trimethyl-14-[(2S)-6-methyl-5-methylideneheptan-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-ene-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C(=C)CCC(C)C1CCC2C3C(=O)CC4C(C)(CCC(O)C4(C)C(O)=O)C3=CC(OC(C)=O)C12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C32H48O6/c1-17(2)18(3)9-10-19(4)21-11-12-22-28-23(15-27(31(21,22)7)38-20(5)33)30(6)14-13-26(35)32(8,29(36)37)25(30)16-24(28)34/h15,17,19,21-22,25-28,35H,3,9-14,16H2,1-2,4-8H3,(H,36,37) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JWNXGTYVLOAQEH-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA003166 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444627 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583976 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
