Showing NP-Card for Gloeophyllin H (NP0014128)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:22:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:16:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014128 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gloeophyllin H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Gloeophyllin H is found in Gloeophyllum abietinum. Based on a literature review very few articles have been published on 16-(acetyloxy)-5,11-dihydroxy-2,6,15-trimethyl-14-(6-methyl-5-methylideneheptan-2-yl)-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-6-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014128 (Gloeophyllin H)
Mrv1652307042107003D
87 90 0 0 0 0 999 V2000
6.5587 2.3614 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4323 1.2384 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1833 0.4200 0.0455 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2067 1.0329 0.9730 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9087 0.2997 1.1684 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1164 -1.0962 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 0.5373 0.1109 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2580 0.1691 -1.2936 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8808 -0.0512 -1.9689 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0499 0.5829 -0.9843 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1250 1.9602 -1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4485 0.1717 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1703 0.3996 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5231 1.1637 1.1403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1556 0.5487 1.4839 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4983 -0.5542 2.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 -0.5588 3.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4316 -1.6544 4.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5423 0.4626 4.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 0.0052 0.3086 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4558 -1.4745 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5570 -0.1329 0.0897 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4347 -1.6335 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 0.4036 1.3067 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6820 -0.0652 1.2463 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3380 0.5710 0.0761 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6788 0.1592 -0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6709 0.2884 -1.2405 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3016 -1.0045 -1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1025 1.3504 -2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2958 2.1267 -2.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4495 1.4888 -2.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2011 0.2553 -1.2024 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5728 -0.6396 -2.2772 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0893 -0.4485 -2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3740 -0.8338 -3.1587 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5697 0.7916 -0.9292 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1036 -0.5448 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0986 0.6747 -2.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4545 2.9698 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7765 2.7325 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8389 0.2858 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5222 -0.5964 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7202 1.2087 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 2.0710 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4702 0.8338 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4851 -1.7989 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 -1.4444 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 -1.0234 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 1.6721 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 -0.7580 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7921 0.9859 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 -1.1294 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9012 0.5185 -2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4155 2.2772 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1147 1.2098 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3579 2.2357 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 1.3150 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 -2.6618 4.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2377 -1.5489 5.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 -1.5633 5.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 -1.9512 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 -1.9578 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 -1.7366 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0479 -1.8903 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7280 -2.0870 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3803 -2.1740 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7198 -0.0337 2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2611 1.5048 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2326 0.2540 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7794 -1.1673 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3659 1.6633 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7880 -0.7796 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3422 -0.7008 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4553 -1.7483 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8006 -1.3681 -2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8134 2.4094 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8166 1.2898 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 -1.6853 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9040 -0.2457 -3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3584 1.5423 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1439 -0.4369 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5208 -1.0289 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1694 -1.2653 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6349 -0.3014 -2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4383 1.5348 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0099 0.7536 -3.0004 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 1 0 0 0
10 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 1 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
35 36 2 0 0 0 0
2 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
20 7 1 0 0 0 0
33 22 1 0 0 0 0
20 10 1 0 0 0 0
35 12 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
3 42 1 0 0 0 0
3 43 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 1 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
6 49 1 0 0 0 0
7 50 1 6 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
9 53 1 0 0 0 0
9 54 1 0 0 0 0
11 55 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
15 58 1 1 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
18 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
21 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
24 68 1 0 0 0 0
24 69 1 0 0 0 0
25 70 1 0 0 0 0
25 71 1 0 0 0 0
26 72 1 1 0 0 0
27 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 6 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
37 81 1 6 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
M END
3D MOL for NP0014128 (Gloeophyllin H)
RDKit 3D
87 90 0 0 0 0 0 0 0 0999 V2000
6.5587 2.3614 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4323 1.2384 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1833 0.4200 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2067 1.0329 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9087 0.2997 1.1684 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1164 -1.0962 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 0.5373 0.1109 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2580 0.1691 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8808 -0.0512 -1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 0.5829 -0.9843 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1250 1.9602 -1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4485 0.1717 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1703 0.3996 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5231 1.1637 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1556 0.5487 1.4839 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4983 -0.5542 2.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 -0.5588 3.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4316 -1.6544 4.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5423 0.4626 4.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 0.0052 0.3086 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4558 -1.4745 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5570 -0.1329 0.0897 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4347 -1.6335 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 0.4036 1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6820 -0.0652 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3380 0.5710 0.0761 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6788 0.1592 -0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6709 0.2884 -1.2405 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3016 -1.0045 -1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1025 1.3504 -2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2958 2.1267 -2.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4495 1.4888 -2.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2011 0.2553 -1.2024 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5728 -0.6396 -2.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0893 -0.4485 -2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3740 -0.8338 -3.1587 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5697 0.7916 -0.9292 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1036 -0.5448 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0986 0.6747 -2.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4545 2.9698 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7765 2.7325 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8389 0.2858 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5222 -0.5964 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7202 1.2087 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 2.0710 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4702 0.8338 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4851 -1.7989 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 -1.4444 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 -1.0234 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 1.6721 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 -0.7580 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7921 0.9859 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 -1.1294 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9012 0.5185 -2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4155 2.2772 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1147 1.2098 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3579 2.2357 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 1.3150 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 -2.6618 4.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2377 -1.5489 5.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 -1.5633 5.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 -1.9512 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 -1.9578 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 -1.7366 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0479 -1.8903 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7280 -2.0870 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3803 -2.1740 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7198 -0.0337 2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2611 1.5048 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2326 0.2540 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7794 -1.1673 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3659 1.6633 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7880 -0.7796 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3422 -0.7008 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4553 -1.7483 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8006 -1.3681 -2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8134 2.4094 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8166 1.2898 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 -1.6853 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9040 -0.2457 -3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3584 1.5423 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1439 -0.4369 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5208 -1.0289 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1694 -1.2653 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6349 -0.3014 -2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4383 1.5348 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0099 0.7536 -3.0004 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 1
10 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 1
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
35 36 2 0
2 37 1 0
37 38 1 0
37 39 1 0
20 7 1 0
33 22 1 0
20 10 1 0
35 12 1 0
1 40 1 0
1 41 1 0
3 42 1 0
3 43 1 0
4 44 1 0
4 45 1 0
5 46 1 1
6 47 1 0
6 48 1 0
6 49 1 0
7 50 1 6
8 51 1 0
8 52 1 0
9 53 1 0
9 54 1 0
11 55 1 0
14 56 1 0
14 57 1 0
15 58 1 1
18 59 1 0
18 60 1 0
18 61 1 0
21 62 1 0
21 63 1 0
21 64 1 0
23 65 1 0
23 66 1 0
23 67 1 0
24 68 1 0
24 69 1 0
25 70 1 0
25 71 1 0
26 72 1 1
27 73 1 0
29 74 1 0
29 75 1 0
29 76 1 0
32 77 1 0
33 78 1 6
34 79 1 0
34 80 1 0
37 81 1 6
38 82 1 0
38 83 1 0
38 84 1 0
39 85 1 0
39 86 1 0
39 87 1 0
M END
3D SDF for NP0014128 (Gloeophyllin H)
Mrv1652307042107003D
87 90 0 0 0 0 999 V2000
6.5587 2.3614 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4323 1.2384 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1833 0.4200 0.0455 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2067 1.0329 0.9730 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9087 0.2997 1.1684 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1164 -1.0962 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 0.5373 0.1109 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2580 0.1691 -1.2936 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8808 -0.0512 -1.9689 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0499 0.5829 -0.9843 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1250 1.9602 -1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4485 0.1717 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1703 0.3996 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5231 1.1637 1.1403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1556 0.5487 1.4839 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4983 -0.5542 2.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 -0.5588 3.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4316 -1.6544 4.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5423 0.4626 4.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 0.0052 0.3086 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4558 -1.4745 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5570 -0.1329 0.0897 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4347 -1.6335 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 0.4036 1.3067 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6820 -0.0652 1.2463 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3380 0.5710 0.0761 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6788 0.1592 -0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6709 0.2884 -1.2405 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3016 -1.0045 -1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1025 1.3504 -2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2958 2.1267 -2.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4495 1.4888 -2.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2011 0.2553 -1.2024 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5728 -0.6396 -2.2772 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0893 -0.4485 -2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3740 -0.8338 -3.1587 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5697 0.7916 -0.9292 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1036 -0.5448 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0986 0.6747 -2.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4545 2.9698 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7765 2.7325 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8389 0.2858 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5222 -0.5964 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7202 1.2087 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 2.0710 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4702 0.8338 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4851 -1.7989 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 -1.4444 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 -1.0234 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 1.6721 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 -0.7580 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7921 0.9859 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 -1.1294 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9012 0.5185 -2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4155 2.2772 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1147 1.2098 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3579 2.2357 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 1.3150 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 -2.6618 4.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2377 -1.5489 5.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 -1.5633 5.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 -1.9512 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 -1.9578 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 -1.7366 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0479 -1.8903 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7280 -2.0870 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3803 -2.1740 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7198 -0.0337 2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2611 1.5048 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2326 0.2540 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7794 -1.1673 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3659 1.6633 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7880 -0.7796 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3422 -0.7008 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4553 -1.7483 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8006 -1.3681 -2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8134 2.4094 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8166 1.2898 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 -1.6853 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9040 -0.2457 -3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3584 1.5423 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1439 -0.4369 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5208 -1.0289 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1694 -1.2653 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6349 -0.3014 -2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4383 1.5348 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0099 0.7536 -3.0004 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 1 0 0 0
10 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 1 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
35 36 2 0 0 0 0
2 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
20 7 1 0 0 0 0
33 22 1 0 0 0 0
20 10 1 0 0 0 0
35 12 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
3 42 1 0 0 0 0
3 43 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 46 1 1 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
6 49 1 0 0 0 0
7 50 1 6 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
9 53 1 0 0 0 0
9 54 1 0 0 0 0
11 55 1 0 0 0 0
14 56 1 0 0 0 0
14 57 1 0 0 0 0
15 58 1 1 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
18 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
21 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
24 68 1 0 0 0 0
24 69 1 0 0 0 0
25 70 1 0 0 0 0
25 71 1 0 0 0 0
26 72 1 1 0 0 0
27 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 6 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
37 81 1 6 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014128
> <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(=O)C([H])([H])[C@@]12[H])[C@]1(O[H])C([H])([H])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/C32H48O7/c1-17(2)18(3)9-10-19(4)21-11-14-32(38)27-22(15-26(31(21,32)8)39-20(5)33)29(6)13-12-25(35)30(7,28(36)37)24(29)16-23(27)34/h17,19,21,24-26,35,38H,3,9-16H2,1-2,4-8H3,(H,36,37)/t19-,21+,24+,25-,26+,29+,30-,31-,32+/m0/s1
> <INCHI_KEY>
CMDVUZVMWFSCET-UHFFFAOYSA-N
> <FORMULA>
C32H48O7
> <MOLECULAR_WEIGHT>
544.729
> <EXACT_MASS>
544.340003886
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
87
> <JCHEM_AVERAGE_POLARIZABILITY>
61.73218779631064
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,6S,7R,11S,14R,15S,16R)-16-(acetyloxy)-5,11-dihydroxy-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(10)-ene-6-carboxylic acid
> <ALOGPS_LOGP>
3.97
> <JCHEM_LOGP>
4.482909443666665
> <ALOGPS_LOGS>
-5.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.500202906487552
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.053984493571705
> <JCHEM_PKA_STRONGEST_BASIC>
-3.038340511119274
> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000002
> <JCHEM_REFRACTIVITY>
147.99720000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.99e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7R,11S,14R,15S,16R)-16-(acetyloxy)-5,11-dihydroxy-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(10)-ene-6-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014128 (Gloeophyllin H)
RDKit 3D
87 90 0 0 0 0 0 0 0 0999 V2000
6.5587 2.3614 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4323 1.2384 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1833 0.4200 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2067 1.0329 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9087 0.2997 1.1684 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1164 -1.0962 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 0.5373 0.1109 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2580 0.1691 -1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8808 -0.0512 -1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 0.5829 -0.9843 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1250 1.9602 -1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4485 0.1717 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1703 0.3996 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5231 1.1637 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1556 0.5487 1.4839 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4983 -0.5542 2.3394 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 -0.5588 3.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4316 -1.6544 4.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5423 0.4626 4.0642 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 0.0052 0.3086 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4558 -1.4745 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5570 -0.1329 0.0897 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4347 -1.6335 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2429 0.4036 1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6820 -0.0652 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3380 0.5710 0.0761 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6788 0.1592 -0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6709 0.2884 -1.2405 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3016 -1.0045 -1.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1025 1.3504 -2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2958 2.1267 -2.7422 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4495 1.4888 -2.4578 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2011 0.2553 -1.2024 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5728 -0.6396 -2.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0893 -0.4485 -2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3740 -0.8338 -3.1587 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5697 0.7916 -0.9292 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1036 -0.5448 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0986 0.6747 -2.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4545 2.9698 0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7765 2.7325 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8389 0.2858 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5222 -0.5964 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7202 1.2087 1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9920 2.0710 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4702 0.8338 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4851 -1.7989 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 -1.4444 2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 -1.0234 2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 1.6721 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 -0.7580 -1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7921 0.9859 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 -1.1294 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9012 0.5185 -2.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4155 2.2772 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1147 1.2098 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3579 2.2357 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 1.3150 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 -2.6618 4.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2377 -1.5489 5.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 -1.5633 5.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 -1.9512 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 -1.9578 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 -1.7366 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0479 -1.8903 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7280 -2.0870 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3803 -2.1740 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7198 -0.0337 2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2611 1.5048 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2326 0.2540 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7794 -1.1673 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3659 1.6633 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7880 -0.7796 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3422 -0.7008 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4553 -1.7483 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8006 -1.3681 -2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8134 2.4094 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8166 1.2898 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8525 -1.6853 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9040 -0.2457 -3.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3584 1.5423 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1439 -0.4369 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5208 -1.0289 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1694 -1.2653 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6349 -0.3014 -2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4383 1.5348 -2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0099 0.7536 -3.0004 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 1
10 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 1
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
35 36 2 0
2 37 1 0
37 38 1 0
37 39 1 0
20 7 1 0
33 22 1 0
20 10 1 0
35 12 1 0
1 40 1 0
1 41 1 0
3 42 1 0
3 43 1 0
4 44 1 0
4 45 1 0
5 46 1 1
6 47 1 0
6 48 1 0
6 49 1 0
7 50 1 6
8 51 1 0
8 52 1 0
9 53 1 0
9 54 1 0
11 55 1 0
14 56 1 0
14 57 1 0
15 58 1 1
18 59 1 0
18 60 1 0
18 61 1 0
21 62 1 0
21 63 1 0
21 64 1 0
23 65 1 0
23 66 1 0
23 67 1 0
24 68 1 0
24 69 1 0
25 70 1 0
25 71 1 0
26 72 1 1
27 73 1 0
29 74 1 0
29 75 1 0
29 76 1 0
32 77 1 0
33 78 1 6
34 79 1 0
34 80 1 0
37 81 1 6
38 82 1 0
38 83 1 0
38 84 1 0
39 85 1 0
39 86 1 0
39 87 1 0
M END
PDB for NP0014128 (Gloeophyllin H)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 6.559 2.361 0.601 0.00 0.00 C+0 HETATM 2 C UNK 0 6.432 1.238 -0.061 0.00 0.00 C+0 HETATM 3 C UNK 0 5.183 0.420 0.046 0.00 0.00 C+0 HETATM 4 C UNK 0 4.207 1.033 0.973 0.00 0.00 C+0 HETATM 5 C UNK 0 2.909 0.300 1.168 0.00 0.00 C+0 HETATM 6 C UNK 0 3.116 -1.096 1.681 0.00 0.00 C+0 HETATM 7 C UNK 0 1.956 0.537 0.111 0.00 0.00 C+0 HETATM 8 C UNK 0 2.258 0.169 -1.294 0.00 0.00 C+0 HETATM 9 C UNK 0 0.881 -0.051 -1.969 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.050 0.583 -0.984 0.00 0.00 C+0 HETATM 11 O UNK 0 0.125 1.960 -1.031 0.00 0.00 O+0 HETATM 12 C UNK 0 -1.448 0.172 -1.047 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.170 0.400 0.055 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.523 1.164 1.140 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.156 0.549 1.484 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.498 -0.554 2.339 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.116 -0.559 3.673 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.432 -1.654 4.610 0.00 0.00 C+0 HETATM 19 O UNK 0 0.542 0.463 4.064 0.00 0.00 O+0 HETATM 20 C UNK 0 0.560 0.005 0.309 0.00 0.00 C+0 HETATM 21 C UNK 0 0.456 -1.474 0.205 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.557 -0.133 0.090 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.435 -1.634 0.256 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.243 0.404 1.307 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.682 -0.065 1.246 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.338 0.571 0.076 0.00 0.00 C+0 HETATM 27 O UNK 0 -7.679 0.159 -0.030 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.671 0.288 -1.240 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.302 -1.004 -1.774 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.103 1.350 -2.184 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.296 2.127 -2.742 0.00 0.00 O+0 HETATM 32 O UNK 0 -7.449 1.489 -2.458 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.201 0.255 -1.202 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.573 -0.640 -2.277 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.089 -0.449 -2.200 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.374 -0.834 -3.159 0.00 0.00 O+0 HETATM 37 C UNK 0 7.570 0.792 -0.929 0.00 0.00 C+0 HETATM 38 C UNK 0 8.104 -0.545 -0.507 0.00 0.00 C+0 HETATM 39 C UNK 0 7.099 0.675 -2.373 0.00 0.00 C+0 HETATM 40 H UNK 0 7.455 2.970 0.539 0.00 0.00 H+0 HETATM 41 H UNK 0 5.777 2.732 1.235 0.00 0.00 H+0 HETATM 42 H UNK 0 4.839 0.286 -0.996 0.00 0.00 H+0 HETATM 43 H UNK 0 5.522 -0.596 0.365 0.00 0.00 H+0 HETATM 44 H UNK 0 4.720 1.209 1.956 0.00 0.00 H+0 HETATM 45 H UNK 0 3.992 2.071 0.574 0.00 0.00 H+0 HETATM 46 H UNK 0 2.470 0.834 2.103 0.00 0.00 H+0 HETATM 47 H UNK 0 3.485 -1.799 0.928 0.00 0.00 H+0 HETATM 48 H UNK 0 2.228 -1.444 2.241 0.00 0.00 H+0 HETATM 49 H UNK 0 3.936 -1.023 2.455 0.00 0.00 H+0 HETATM 50 H UNK 0 1.789 1.672 0.077 0.00 0.00 H+0 HETATM 51 H UNK 0 2.801 -0.758 -1.462 0.00 0.00 H+0 HETATM 52 H UNK 0 2.792 0.986 -1.831 0.00 0.00 H+0 HETATM 53 H UNK 0 0.694 -1.129 -2.132 0.00 0.00 H+0 HETATM 54 H UNK 0 0.901 0.519 -2.910 0.00 0.00 H+0 HETATM 55 H UNK 0 0.416 2.277 -1.937 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.115 1.210 2.054 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.358 2.236 0.822 0.00 0.00 H+0 HETATM 58 H UNK 0 0.423 1.315 2.040 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.242 -2.662 4.196 0.00 0.00 H+0 HETATM 60 H UNK 0 0.238 -1.549 5.495 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.476 -1.563 5.008 0.00 0.00 H+0 HETATM 62 H UNK 0 1.372 -1.951 -0.198 0.00 0.00 H+0 HETATM 63 H UNK 0 0.144 -1.958 1.178 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.361 -1.737 -0.497 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.048 -1.890 1.263 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.728 -2.087 -0.477 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.380 -2.174 0.132 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.720 -0.034 2.193 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.261 1.505 1.337 0.00 0.00 H+0 HETATM 70 H UNK 0 -6.233 0.254 2.156 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.779 -1.167 1.211 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.366 1.663 0.229 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.788 -0.780 0.280 0.00 0.00 H+0 HETATM 74 H UNK 0 -7.342 -0.701 -2.094 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.455 -1.748 -0.984 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.801 -1.368 -2.676 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.813 2.409 -2.654 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.817 1.290 -1.452 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.853 -1.685 -2.162 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.904 -0.246 -3.245 0.00 0.00 H+0 HETATM 81 H UNK 0 8.358 1.542 -0.914 0.00 0.00 H+0 HETATM 82 H UNK 0 9.144 -0.437 -0.119 0.00 0.00 H+0 HETATM 83 H UNK 0 7.521 -1.029 0.298 0.00 0.00 H+0 HETATM 84 H UNK 0 8.169 -1.265 -1.347 0.00 0.00 H+0 HETATM 85 H UNK 0 6.635 -0.301 -2.588 0.00 0.00 H+0 HETATM 86 H UNK 0 6.438 1.535 -2.658 0.00 0.00 H+0 HETATM 87 H UNK 0 8.010 0.754 -3.000 0.00 0.00 H+0 CONECT 1 2 40 41 CONECT 2 1 3 37 CONECT 3 2 4 42 43 CONECT 4 3 5 44 45 CONECT 5 4 6 7 46 CONECT 6 5 47 48 49 CONECT 7 5 8 20 50 CONECT 8 7 9 51 52 CONECT 9 8 10 53 54 CONECT 10 9 11 12 20 CONECT 11 10 55 CONECT 12 10 13 35 CONECT 13 12 14 22 CONECT 14 13 15 56 57 CONECT 15 14 16 20 58 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 59 60 61 CONECT 19 17 CONECT 20 15 21 7 10 CONECT 21 20 62 63 64 CONECT 22 13 23 24 33 CONECT 23 22 65 66 67 CONECT 24 22 25 68 69 CONECT 25 24 26 70 71 CONECT 26 25 27 28 72 CONECT 27 26 73 CONECT 28 26 29 30 33 CONECT 29 28 74 75 76 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 77 CONECT 33 28 34 22 78 CONECT 34 33 35 79 80 CONECT 35 34 36 12 CONECT 36 35 CONECT 37 2 38 39 81 CONECT 38 37 82 83 84 CONECT 39 37 85 86 87 CONECT 40 1 CONECT 41 1 CONECT 42 3 CONECT 43 3 CONECT 44 4 CONECT 45 4 CONECT 46 5 CONECT 47 6 CONECT 48 6 CONECT 49 6 CONECT 50 7 CONECT 51 8 CONECT 52 8 CONECT 53 9 CONECT 54 9 CONECT 55 11 CONECT 56 14 CONECT 57 14 CONECT 58 15 CONECT 59 18 CONECT 60 18 CONECT 61 18 CONECT 62 21 CONECT 63 21 CONECT 64 21 CONECT 65 23 CONECT 66 23 CONECT 67 23 CONECT 68 24 CONECT 69 24 CONECT 70 25 CONECT 71 25 CONECT 72 26 CONECT 73 27 CONECT 74 29 CONECT 75 29 CONECT 76 29 CONECT 77 32 CONECT 78 33 CONECT 79 34 CONECT 80 34 CONECT 81 37 CONECT 82 38 CONECT 83 38 CONECT 84 38 CONECT 85 39 CONECT 86 39 CONECT 87 39 MASTER 0 0 0 0 0 0 0 0 87 0 180 0 END SMILES for NP0014128 (Gloeophyllin H)[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C3=C(C(=O)C([H])([H])[C@@]12[H])[C@]1(O[H])C([H])([H])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 NP0014128 (Gloeophyllin H)InChI=1S/C32H48O7/c1-17(2)18(3)9-10-19(4)21-11-14-32(38)27-22(15-26(31(21,32)8)39-20(5)33)29(6)13-12-25(35)30(7,28(36)37)24(29)16-23(27)34/h17,19,21,24-26,35,38H,3,9-16H2,1-2,4-8H3,(H,36,37)/t19-,21+,24+,25-,26+,29+,30-,31-,32+/m0/s1 3D Structure for NP0014128 (Gloeophyllin H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C32H48O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 544.7290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 544.34000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,5S,6S,7R,11S,14R,15S,16R)-16-(acetyloxy)-5,11-dihydroxy-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(10)-ene-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,5S,6S,7R,11S,14R,15S,16R)-16-(acetyloxy)-5,11-dihydroxy-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(10)-ene-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C(=C)CCC(C)C1CCC2(O)C3=C(CC(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C1CC3=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C32H48O7/c1-17(2)18(3)9-10-19(4)21-11-14-32(38)27-22(15-26(31(21,32)8)39-20(5)33)29(6)13-12-25(35)30(7,28(36)37)24(29)16-23(27)34/h17,19,21,24-26,35,38H,3,9-16H2,1-2,4-8H3,(H,36,37) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CMDVUZVMWFSCET-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 | NPA016786 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444691 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587773 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
