Showing NP-Card for Gloeophyllin G (NP0014127)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:22:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:16:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014127 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gloeophyllin G | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Gloeophyllin G 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)-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-6-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014127 (Gloeophyllin G)
Mrv1652307042107003D
86 89 0 0 0 0 999 V2000
-4.8340 2.3531 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5802 1.3162 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0324 -0.0175 0.0798 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5031 -0.0592 0.2460 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0031 -1.4243 -0.0776 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3342 -1.8200 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6621 -1.8069 0.3978 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6202 -1.7426 1.9110 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1886 -1.4568 2.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 -1.8989 3.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 -0.5245 1.0658 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6102 -0.2957 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2721 -0.5387 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 -1.7044 -0.9793 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5099 -2.2374 -0.6904 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5324 -3.3959 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0946 -4.6334 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1239 -5.8399 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3375 -4.7116 -1.5085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4572 -1.1858 -0.1706 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6035 -0.1639 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 0.3163 -0.6290 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5329 -0.5640 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0222 1.2009 -1.7859 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1211 2.1193 -2.1497 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8054 2.8264 -1.0543 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1115 3.1331 -1.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9219 2.1108 0.2439 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9280 3.1933 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2137 1.3984 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0693 1.4570 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4812 0.6821 1.5444 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 1.2644 0.5061 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7485 0.5086 1.7851 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3069 0.2494 2.1792 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0497 1.5223 0.2821 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4724 1.2229 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 2.9330 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 3.3247 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7595 2.2560 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3362 -0.4264 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4221 -0.7209 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3116 0.3206 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 0.7264 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6887 -2.1033 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 -2.4712 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -0.9219 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4273 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 -2.9245 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9434 -2.6963 2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 -0.8903 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 0.4537 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0643 -1.5564 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5896 -2.5312 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0827 -2.5580 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1113 -5.9104 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7209 -5.7790 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0250 -6.7432 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2465 -0.4891 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4173 -0.0586 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8025 0.8606 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0740 -1.0134 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2320 -0.1375 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 -1.4588 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7546 0.5937 -2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0974 1.7546 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8467 1.5638 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6891 2.8957 -2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3203 3.8368 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1439 3.8914 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8910 3.5261 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5494 4.0595 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3262 2.7519 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6851 -0.3092 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8456 1.9675 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2276 1.0649 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2302 -0.5041 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 1.2442 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2246 -0.3876 3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5907 0.8438 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9615 1.9393 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2145 0.1822 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5926 1.3536 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1775 3.1627 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5384 3.0167 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9668 3.6425 -0.0937 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 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
15 20 1 0 0 0 0
20 21 1 6 0 0 0
13 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 6 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
28 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
2 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
20 7 1 0 0 0 0
33 22 1 0 0 0 0
20 11 1 0 0 0 0
35 12 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 1 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
11 52 1 1 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
15 55 1 6 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 69 1 1 0 0 0
27 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 1 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 1 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 NP0014127 (Gloeophyllin G)
RDKit 3D
86 89 0 0 0 0 0 0 0 0999 V2000
-4.8340 2.3531 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5802 1.3162 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0324 -0.0175 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5031 -0.0592 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 -1.4243 -0.0776 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3342 -1.8200 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6621 -1.8069 0.3978 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6202 -1.7426 1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1886 -1.4568 2.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 -1.8989 3.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 -0.5245 1.0658 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6102 -0.2957 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2721 -0.5387 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 -1.7044 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5099 -2.2374 -0.6904 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5324 -3.3959 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0946 -4.6334 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1239 -5.8399 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3375 -4.7116 -1.5085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4572 -1.1858 -0.1706 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6035 -0.1639 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 0.3163 -0.6290 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5329 -0.5640 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0222 1.2009 -1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 2.1193 -2.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 2.8264 -1.0543 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1115 3.1331 -1.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9219 2.1108 0.2439 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9280 3.1933 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2137 1.3984 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0693 1.4570 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4812 0.6821 1.5444 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 1.2644 0.5061 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7485 0.5086 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3069 0.2494 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0497 1.5223 0.2821 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4724 1.2229 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 2.9330 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 3.3247 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7595 2.2560 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3362 -0.4264 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4221 -0.7209 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3116 0.3206 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 0.7264 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6887 -2.1033 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 -2.4712 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -0.9219 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4273 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 -2.9245 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9434 -2.6963 2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 -0.8903 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 0.4537 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0643 -1.5564 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5896 -2.5312 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0827 -2.5580 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1113 -5.9104 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7209 -5.7790 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0250 -6.7432 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2465 -0.4891 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4173 -0.0586 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8025 0.8606 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0740 -1.0134 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2320 -0.1375 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 -1.4588 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7546 0.5937 -2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0974 1.7546 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8467 1.5638 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6891 2.8957 -2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3203 3.8368 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1439 3.8914 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8910 3.5261 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5494 4.0595 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3262 2.7519 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6851 -0.3092 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8456 1.9675 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2276 1.0649 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2302 -0.5041 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 1.2442 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2246 -0.3876 3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5907 0.8438 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9615 1.9393 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2145 0.1822 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5926 1.3536 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1775 3.1627 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5384 3.0167 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9668 3.6425 -0.0937 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 2 0
9 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
15 20 1 0
20 21 1 6
13 22 1 0
22 23 1 6
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 1 6
30 31 2 0
30 32 1 0
28 33 1 0
33 34 1 0
34 35 1 0
2 36 1 0
36 37 1 0
36 38 1 0
20 7 1 0
33 22 1 0
20 11 1 0
35 12 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 1
8 50 1 0
8 51 1 0
11 52 1 1
14 53 1 0
14 54 1 0
15 55 1 6
18 56 1 0
18 57 1 0
18 58 1 0
21 59 1 0
21 60 1 0
21 61 1 0
23 62 1 0
23 63 1 0
23 64 1 0
24 65 1 0
24 66 1 0
25 67 1 0
25 68 1 0
26 69 1 1
27 70 1 0
29 71 1 0
29 72 1 0
29 73 1 0
32 74 1 0
33 75 1 1
34 76 1 0
34 77 1 0
35 78 1 0
35 79 1 0
36 80 1 1
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 NP0014127 (Gloeophyllin G)
Mrv1652307042107003D
86 89 0 0 0 0 999 V2000
-4.8340 2.3531 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5802 1.3162 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0324 -0.0175 0.0798 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5031 -0.0592 0.2460 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0031 -1.4243 -0.0776 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3342 -1.8200 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6621 -1.8069 0.3978 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6202 -1.7426 1.9110 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1886 -1.4568 2.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 -1.8989 3.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 -0.5245 1.0658 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6102 -0.2957 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2721 -0.5387 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 -1.7044 -0.9793 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5099 -2.2374 -0.6904 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5324 -3.3959 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0946 -4.6334 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1239 -5.8399 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3375 -4.7116 -1.5085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4572 -1.1858 -0.1706 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6035 -0.1639 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 0.3163 -0.6290 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5329 -0.5640 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0222 1.2009 -1.7859 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1211 2.1193 -2.1497 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8054 2.8264 -1.0543 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1115 3.1331 -1.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9219 2.1108 0.2439 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9280 3.1933 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2137 1.3984 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0693 1.4570 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4812 0.6821 1.5444 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 1.2644 0.5061 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7485 0.5086 1.7851 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3069 0.2494 2.1792 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0497 1.5223 0.2821 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4724 1.2229 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 2.9330 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 3.3247 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7595 2.2560 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3362 -0.4264 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4221 -0.7209 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3116 0.3206 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 0.7264 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6887 -2.1033 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 -2.4712 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -0.9219 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4273 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 -2.9245 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9434 -2.6963 2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 -0.8903 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 0.4537 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0643 -1.5564 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5896 -2.5312 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0827 -2.5580 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1113 -5.9104 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7209 -5.7790 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0250 -6.7432 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2465 -0.4891 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4173 -0.0586 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8025 0.8606 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0740 -1.0134 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2320 -0.1375 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 -1.4588 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7546 0.5937 -2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0974 1.7546 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8467 1.5638 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6891 2.8957 -2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3203 3.8368 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1439 3.8914 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8910 3.5261 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5494 4.0595 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3262 2.7519 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6851 -0.3092 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8456 1.9675 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2276 1.0649 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2302 -0.5041 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 1.2442 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2246 -0.3876 3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5907 0.8438 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9615 1.9393 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2145 0.1822 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5926 1.3536 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1775 3.1627 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5384 3.0167 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9668 3.6425 -0.0937 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 2 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
15 20 1 0 0 0 0
20 21 1 6 0 0 0
13 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 6 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
28 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
2 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
20 7 1 0 0 0 0
33 22 1 0 0 0 0
20 11 1 0 0 0 0
35 12 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 1 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
11 52 1 1 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
15 55 1 6 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
18 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 69 1 1 0 0 0
27 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 1 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 1 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>
NP0014127
> <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(C([H])([H])C([H])([H])[C@@]12[H])[C@]1([H])C(=O)C([H])([H])[C@@]([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@]1(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C3([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C32H48O6/c1-17(2)18(3)9-10-19(4)22-15-24(34)28-21-11-12-25-30(6,14-13-26(35)32(25,8)29(36)37)23(21)16-27(31(22,28)7)38-20(5)33/h17,19,22,25-28,35H,3,9-16H2,1-2,4-8H3,(H,36,37)/t19-,22+,25-,26+,27-,28-,30-,31-,32-/m1/s1
> <INCHI_KEY>
HSZZDXKMHGHKHY-UHFFFAOYSA-N
> <FORMULA>
C32H48O6
> <MOLECULAR_WEIGHT>
528.73
> <EXACT_MASS>
528.345089266
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
86
> <JCHEM_AVERAGE_POLARIZABILITY>
60.82000488455121
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,6R,7R,11S,14S,15S,16R)-16-(acetyloxy)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid
> <ALOGPS_LOGP>
4.86
> <JCHEM_LOGP>
5.230334566666665
> <ALOGPS_LOGS>
-5.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.689693508020845
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.125353630410244
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0380298243030923
> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002
> <JCHEM_REFRACTIVITY>
146.59720000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.36e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6R,7R,11S,14S,15S,16R)-16-(acetyloxy)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014127 (Gloeophyllin G)
RDKit 3D
86 89 0 0 0 0 0 0 0 0999 V2000
-4.8340 2.3531 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5802 1.3162 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0324 -0.0175 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5031 -0.0592 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0031 -1.4243 -0.0776 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3342 -1.8200 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6621 -1.8069 0.3978 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6202 -1.7426 1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1886 -1.4568 2.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 -1.8989 3.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 -0.5245 1.0658 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6102 -0.2957 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2721 -0.5387 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 -1.7044 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5099 -2.2374 -0.6904 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5324 -3.3959 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0946 -4.6334 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1239 -5.8399 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3375 -4.7116 -1.5085 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4572 -1.1858 -0.1706 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6035 -0.1639 -1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4063 0.3163 -0.6290 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5329 -0.5640 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0222 1.2009 -1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 2.1193 -2.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 2.8264 -1.0543 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1115 3.1331 -1.4827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9219 2.1108 0.2439 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9280 3.1933 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2137 1.3984 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0693 1.4570 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4812 0.6821 1.5444 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 1.2644 0.5061 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7485 0.5086 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3069 0.2494 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0497 1.5223 0.2821 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4724 1.2229 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 2.9330 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2532 3.3247 0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7595 2.2560 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3362 -0.4264 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4221 -0.7209 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3116 0.3206 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1558 0.7264 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6887 -2.1033 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 -2.4712 -1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 -0.9219 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4273 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5939 -2.9245 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9434 -2.6963 2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 -0.8903 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 0.4537 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0643 -1.5564 -2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5896 -2.5312 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0827 -2.5580 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1113 -5.9104 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7209 -5.7790 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0250 -6.7432 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2465 -0.4891 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4173 -0.0586 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8025 0.8606 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0740 -1.0134 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2320 -0.1375 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 -1.4588 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7546 0.5937 -2.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0974 1.7546 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8467 1.5638 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6891 2.8957 -2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3203 3.8368 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1439 3.8914 -2.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8910 3.5261 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5494 4.0595 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3262 2.7519 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6851 -0.3092 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8456 1.9675 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2276 1.0649 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2302 -0.5041 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8508 1.2442 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2246 -0.3876 3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5907 0.8438 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9615 1.9393 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2145 0.1822 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5926 1.3536 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1775 3.1627 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5384 3.0167 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9668 3.6425 -0.0937 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 2 0
9 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
15 20 1 0
20 21 1 6
13 22 1 0
22 23 1 6
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
28 30 1 6
30 31 2 0
30 32 1 0
28 33 1 0
33 34 1 0
34 35 1 0
2 36 1 0
36 37 1 0
36 38 1 0
20 7 1 0
33 22 1 0
20 11 1 0
35 12 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 1
8 50 1 0
8 51 1 0
11 52 1 1
14 53 1 0
14 54 1 0
15 55 1 6
18 56 1 0
18 57 1 0
18 58 1 0
21 59 1 0
21 60 1 0
21 61 1 0
23 62 1 0
23 63 1 0
23 64 1 0
24 65 1 0
24 66 1 0
25 67 1 0
25 68 1 0
26 69 1 1
27 70 1 0
29 71 1 0
29 72 1 0
29 73 1 0
32 74 1 0
33 75 1 1
34 76 1 0
34 77 1 0
35 78 1 0
35 79 1 0
36 80 1 1
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 NP0014127 (Gloeophyllin G)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 -4.834 2.353 0.747 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.580 1.316 0.384 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.032 -0.018 0.080 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.503 -0.059 0.246 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.003 -1.424 -0.078 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.334 -1.820 -1.498 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.662 -1.807 0.398 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.620 -1.743 1.911 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.189 -1.457 2.146 0.00 0.00 C+0 HETATM 10 O UNK 0 0.480 -1.899 3.020 0.00 0.00 O+0 HETATM 11 C UNK 0 0.181 -0.525 1.066 0.00 0.00 C+0 HETATM 12 C UNK 0 1.610 -0.296 0.955 0.00 0.00 C+0 HETATM 13 C UNK 0 2.272 -0.539 -0.163 0.00 0.00 C+0 HETATM 14 C UNK 0 1.874 -1.704 -0.979 0.00 0.00 C+0 HETATM 15 C UNK 0 0.510 -2.237 -0.690 0.00 0.00 C+0 HETATM 16 O UNK 0 0.532 -3.396 0.120 0.00 0.00 O+0 HETATM 17 C UNK 0 0.095 -4.633 -0.329 0.00 0.00 C+0 HETATM 18 C UNK 0 0.124 -5.840 0.532 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.338 -4.712 -1.508 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.457 -1.186 -0.171 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.604 -0.164 -1.233 0.00 0.00 C+0 HETATM 22 C UNK 0 3.406 0.316 -0.629 0.00 0.00 C+0 HETATM 23 C UNK 0 4.533 -0.564 -1.036 0.00 0.00 C+0 HETATM 24 C UNK 0 3.022 1.201 -1.786 0.00 0.00 C+0 HETATM 25 C UNK 0 4.121 2.119 -2.150 0.00 0.00 C+0 HETATM 26 C UNK 0 4.805 2.826 -1.054 0.00 0.00 C+0 HETATM 27 O UNK 0 6.112 3.133 -1.483 0.00 0.00 O+0 HETATM 28 C UNK 0 4.922 2.111 0.244 0.00 0.00 C+0 HETATM 29 C UNK 0 4.928 3.193 1.340 0.00 0.00 C+0 HETATM 30 C UNK 0 6.214 1.398 0.413 0.00 0.00 C+0 HETATM 31 O UNK 0 7.069 1.457 -0.496 0.00 0.00 O+0 HETATM 32 O UNK 0 6.481 0.682 1.544 0.00 0.00 O+0 HETATM 33 C UNK 0 3.731 1.264 0.506 0.00 0.00 C+0 HETATM 34 C UNK 0 3.749 0.509 1.785 0.00 0.00 C+0 HETATM 35 C UNK 0 2.307 0.249 2.179 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.050 1.522 0.282 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.472 1.223 -1.150 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.429 2.933 0.626 0.00 0.00 C+0 HETATM 39 H UNK 0 -5.253 3.325 0.967 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.760 2.256 0.835 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.336 -0.426 -0.889 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.422 -0.721 0.874 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.312 0.321 1.239 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.156 0.726 -0.489 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.689 -2.103 0.544 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.574 -2.471 -1.963 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.589 -0.922 -2.136 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.287 -2.427 -1.572 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.594 -2.925 0.187 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.943 -2.696 2.384 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.177 -0.890 2.342 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.380 0.454 1.168 0.00 0.00 H+0 HETATM 53 H UNK 0 2.064 -1.556 -2.062 0.00 0.00 H+0 HETATM 54 H UNK 0 2.590 -2.531 -0.688 0.00 0.00 H+0 HETATM 55 H UNK 0 0.083 -2.558 -1.687 0.00 0.00 H+0 HETATM 56 H UNK 0 1.111 -5.910 1.025 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.721 -5.779 1.250 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.025 -6.743 -0.087 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.246 -0.489 -2.055 0.00 0.00 H+0 HETATM 60 H UNK 0 0.417 -0.059 -1.718 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.803 0.861 -0.861 0.00 0.00 H+0 HETATM 62 H UNK 0 5.074 -1.013 -0.160 0.00 0.00 H+0 HETATM 63 H UNK 0 5.232 -0.138 -1.765 0.00 0.00 H+0 HETATM 64 H UNK 0 4.083 -1.459 -1.559 0.00 0.00 H+0 HETATM 65 H UNK 0 2.755 0.594 -2.678 0.00 0.00 H+0 HETATM 66 H UNK 0 2.097 1.755 -1.465 0.00 0.00 H+0 HETATM 67 H UNK 0 4.847 1.564 -2.815 0.00 0.00 H+0 HETATM 68 H UNK 0 3.689 2.896 -2.851 0.00 0.00 H+0 HETATM 69 H UNK 0 4.320 3.837 -0.908 0.00 0.00 H+0 HETATM 70 H UNK 0 6.144 3.891 -2.091 0.00 0.00 H+0 HETATM 71 H UNK 0 3.891 3.526 1.487 0.00 0.00 H+0 HETATM 72 H UNK 0 5.549 4.059 1.022 0.00 0.00 H+0 HETATM 73 H UNK 0 5.326 2.752 2.270 0.00 0.00 H+0 HETATM 74 H UNK 0 6.685 -0.309 1.472 0.00 0.00 H+0 HETATM 75 H UNK 0 2.846 1.968 0.559 0.00 0.00 H+0 HETATM 76 H UNK 0 4.228 1.065 2.612 0.00 0.00 H+0 HETATM 77 H UNK 0 4.230 -0.504 1.697 0.00 0.00 H+0 HETATM 78 H UNK 0 1.851 1.244 2.361 0.00 0.00 H+0 HETATM 79 H UNK 0 2.225 -0.388 3.053 0.00 0.00 H+0 HETATM 80 H UNK 0 -7.591 0.844 0.979 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.962 1.939 -1.817 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.215 0.182 -1.406 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.593 1.354 -1.164 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.178 3.163 1.675 0.00 0.00 H+0 HETATM 85 H UNK 0 -8.538 3.017 0.472 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.967 3.643 -0.094 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 20 49 CONECT 8 7 9 50 51 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 20 52 CONECT 12 11 13 35 CONECT 13 12 14 22 CONECT 14 13 15 53 54 CONECT 15 14 16 20 55 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 56 57 58 CONECT 19 17 CONECT 20 15 21 7 11 CONECT 21 20 59 60 61 CONECT 22 13 23 24 33 CONECT 23 22 62 63 64 CONECT 24 22 25 65 66 CONECT 25 24 26 67 68 CONECT 26 25 27 28 69 CONECT 27 26 70 CONECT 28 26 29 30 33 CONECT 29 28 71 72 73 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 74 CONECT 33 28 34 22 75 CONECT 34 33 35 76 77 CONECT 35 34 12 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 11 CONECT 53 14 CONECT 54 14 CONECT 55 15 CONECT 56 18 CONECT 57 18 CONECT 58 18 CONECT 59 21 CONECT 60 21 CONECT 61 21 CONECT 62 23 CONECT 63 23 CONECT 64 23 CONECT 65 24 CONECT 66 24 CONECT 67 25 CONECT 68 25 CONECT 69 26 CONECT 70 27 CONECT 71 29 CONECT 72 29 CONECT 73 29 CONECT 74 32 CONECT 75 33 CONECT 76 34 CONECT 77 34 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 NP0014127 (Gloeophyllin G)[H]OC(=O)[C@@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]12[H])[C@]1([H])C(=O)C([H])([H])[C@@]([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@]1(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C3([H])[H])C([H])([H])[H] INCHI for NP0014127 (Gloeophyllin G)InChI=1S/C32H48O6/c1-17(2)18(3)9-10-19(4)22-15-24(34)28-21-11-12-25-30(6,14-13-26(35)32(25,8)29(36)37)23(21)16-27(31(22,28)7)38-20(5)33/h17,19,22,25-28,35H,3,9-16H2,1-2,4-8H3,(H,36,37)/t19-,22+,25-,26+,27-,28-,30-,31-,32-/m1/s1 3D Structure for NP0014127 (Gloeophyllin G) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C32H48O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 528.7300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 528.34509 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,5S,6R,7R,11S,14S,15S,16R)-16-(acetyloxy)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,5S,6R,7R,11S,14S,15S,16R)-16-(acetyloxy)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C(=C)CCC(C)C1CC(=O)C2C3=C(CC(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C1CC3)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C32H48O6/c1-17(2)18(3)9-10-19(4)22-15-24(34)28-21-11-12-25-30(6,14-13-26(35)32(25,8)29(36)37)23(21)16-27(31(22,28)7)38-20(5)33/h17,19,22,25-28,35H,3,9-16H2,1-2,4-8H3,(H,36,37) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HSZZDXKMHGHKHY-UHFFFAOYSA-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 | NPA007793 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443702 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585272 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
