Showing NP-Card for Gloeophyllin A (NP0014122)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:22:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:16:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014122 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gloeophyllin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Gloeophyllin A is found in Gloeophyllum abietinum. Based on a literature review very few articles have been published on 5-hydroxy-2,6-dimethyl-14-(6-methyl-5-methylideneheptan-2-yl)-15-methylidenetetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadec-1(10)-ene-6-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014122 (Gloeophyllin A)
Mrv1652307042107003D
79 82 0 0 0 0 999 V2000
6.8930 -1.6549 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5852 -0.5869 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7039 0.4302 1.1758 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2926 0.5319 0.6928 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4285 -0.6262 1.0351 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8490 -1.9485 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9375 -0.3588 0.9183 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5292 0.7741 1.8383 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0180 0.9041 1.7599 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3611 1.4080 0.3792 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8453 1.3905 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 0.1157 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0152 -0.7016 -0.3439 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0301 0.3516 -0.6183 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4095 -0.1332 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1046 -0.3739 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6257 -0.2060 0.4182 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8248 -0.1043 1.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8244 -1.6751 0.0212 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0008 -1.8690 -0.8765 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2115 -1.0956 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6147 -1.5742 0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9449 0.3963 -0.3889 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6137 1.1030 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5420 0.9142 -1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8504 1.4877 -2.5102 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9026 0.7830 -1.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4583 0.6258 -0.4860 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1033 2.0840 -0.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8941 2.4643 0.2466 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2752 -0.4994 -0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1132 0.7891 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4523 -0.4681 -1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5399 -2.4496 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4646 -1.7080 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6246 0.3800 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2226 1.4481 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 0.8665 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8897 1.4620 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6135 -0.7431 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 -2.5292 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6555 -1.9598 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2015 -2.6699 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -1.2774 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 0.5414 2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 1.7650 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 -0.0216 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2848 1.6707 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 2.3935 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2709 -1.2337 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7625 -1.3891 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1163 0.7058 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0962 -0.7494 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6803 -0.1927 -2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4076 -1.0525 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8357 -0.0267 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2186 0.6986 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9361 -2.0885 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9753 -2.3206 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2965 -2.9534 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7861 -1.6824 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0412 -1.3684 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1491 -2.4316 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5294 1.6725 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0124 1.8210 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0543 0.3047 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4395 0.1842 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2060 0.2310 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9481 2.7295 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 2.4480 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 2.8194 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3815 3.3509 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0266 -1.3340 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4794 1.6674 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6172 0.8696 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8818 0.7225 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9321 0.5279 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8252 -1.3267 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2110 -0.4494 -2.7296 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 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 3 0 0 0
12 17 1 0 0 0 0
17 18 1 1 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 6 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
23 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
2 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
15 7 1 0 0 0 0
28 17 1 0 0 0 0
14 10 1 0 0 0 0
30 11 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
3 36 1 0 0 0 0
3 37 1 0 0 0 0
4 38 1 0 0 0 0
4 39 1 0 0 0 0
5 40 1 1 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
7 44 1 1 0 0 0
8 45 1 0 0 0 0
8 46 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
10 49 1 6 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 52 1 6 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 62 1 6 0 0 0
22 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 6 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 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
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
M END
3D MOL for NP0014122 (Gloeophyllin A)
RDKit 3D
79 82 0 0 0 0 0 0 0 0999 V2000
6.8930 -1.6549 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5852 -0.5869 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7039 0.4302 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2926 0.5319 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4285 -0.6262 1.0351 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8490 -1.9485 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9375 -0.3588 0.9183 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5292 0.7741 1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0180 0.9041 1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3611 1.4080 0.3792 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8453 1.3905 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 0.1157 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0152 -0.7016 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0301 0.3516 -0.6183 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4095 -0.1332 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1046 -0.3739 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6257 -0.2060 0.4182 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8248 -0.1043 1.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8244 -1.6751 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0008 -1.8690 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2115 -1.0956 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6147 -1.5742 0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9449 0.3963 -0.3889 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6137 1.1030 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5420 0.9142 -1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8504 1.4877 -2.5102 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9026 0.7830 -1.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4583 0.6258 -0.4860 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1033 2.0840 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8941 2.4643 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2752 -0.4994 -0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1132 0.7891 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4523 -0.4681 -1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5399 -2.4496 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4646 -1.7080 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6246 0.3800 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2226 1.4481 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 0.8665 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8897 1.4620 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6135 -0.7431 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 -2.5292 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6555 -1.9598 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2015 -2.6699 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -1.2774 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 0.5414 2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 1.7650 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 -0.0216 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2848 1.6707 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 2.3935 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2709 -1.2337 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7625 -1.3891 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1163 0.7058 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0962 -0.7494 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6803 -0.1927 -2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4076 -1.0525 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8357 -0.0267 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2186 0.6986 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9361 -2.0885 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9753 -2.3206 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2965 -2.9534 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7861 -1.6824 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0412 -1.3684 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1491 -2.4316 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5294 1.6725 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0124 1.8210 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0543 0.3047 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4395 0.1842 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2060 0.2310 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9481 2.7295 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 2.4480 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 2.8194 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3815 3.3509 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0266 -1.3340 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4794 1.6674 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6172 0.8696 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8818 0.7225 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9321 0.5279 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8252 -1.3267 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2110 -0.4494 -2.7296 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 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 3
12 17 1 0
17 18 1 1
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 1 6
25 26 2 0
25 27 1 0
23 28 1 0
28 29 1 0
29 30 1 0
2 31 1 0
31 32 1 0
31 33 1 0
15 7 1 0
28 17 1 0
14 10 1 0
30 11 1 0
1 34 1 0
1 35 1 0
3 36 1 0
3 37 1 0
4 38 1 0
4 39 1 0
5 40 1 1
6 41 1 0
6 42 1 0
6 43 1 0
7 44 1 1
8 45 1 0
8 46 1 0
9 47 1 0
9 48 1 0
10 49 1 6
13 50 1 0
13 51 1 0
14 52 1 6
16 53 1 0
16 54 1 0
18 55 1 0
18 56 1 0
18 57 1 0
19 58 1 0
19 59 1 0
20 60 1 0
20 61 1 0
21 62 1 6
22 63 1 0
24 64 1 0
24 65 1 0
24 66 1 0
27 67 1 0
28 68 1 6
29 69 1 0
29 70 1 0
30 71 1 0
30 72 1 0
31 73 1 6
32 74 1 0
32 75 1 0
32 76 1 0
33 77 1 0
33 78 1 0
33 79 1 0
M END
3D SDF for NP0014122 (Gloeophyllin A)
Mrv1652307042107003D
79 82 0 0 0 0 999 V2000
6.8930 -1.6549 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5852 -0.5869 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7039 0.4302 1.1758 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2926 0.5319 0.6928 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4285 -0.6262 1.0351 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8490 -1.9485 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9375 -0.3588 0.9183 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5292 0.7741 1.8383 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0180 0.9041 1.7599 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3611 1.4080 0.3792 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8453 1.3905 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 0.1157 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0152 -0.7016 -0.3439 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0301 0.3516 -0.6183 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4095 -0.1332 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1046 -0.3739 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6257 -0.2060 0.4182 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8248 -0.1043 1.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8244 -1.6751 0.0212 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0008 -1.8690 -0.8765 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2115 -1.0956 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6147 -1.5742 0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9449 0.3963 -0.3889 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6137 1.1030 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5420 0.9142 -1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8504 1.4877 -2.5102 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9026 0.7830 -1.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4583 0.6258 -0.4860 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1033 2.0840 -0.5373 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8941 2.4643 0.2466 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2752 -0.4994 -0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1132 0.7891 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4523 -0.4681 -1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5399 -2.4496 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4646 -1.7080 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6246 0.3800 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2226 1.4481 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 0.8665 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8897 1.4620 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6135 -0.7431 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 -2.5292 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6555 -1.9598 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2015 -2.6699 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -1.2774 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 0.5414 2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 1.7650 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 -0.0216 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2848 1.6707 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 2.3935 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2709 -1.2337 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7625 -1.3891 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1163 0.7058 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0962 -0.7494 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6803 -0.1927 -2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4076 -1.0525 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8357 -0.0267 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2186 0.6986 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9361 -2.0885 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9753 -2.3206 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2965 -2.9534 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7861 -1.6824 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0412 -1.3684 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1491 -2.4316 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5294 1.6725 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0124 1.8210 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0543 0.3047 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4395 0.1842 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2060 0.2310 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9481 2.7295 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 2.4480 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 2.8194 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3815 3.3509 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0266 -1.3340 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4794 1.6674 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6172 0.8696 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8818 0.7225 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9321 0.5279 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8252 -1.3267 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2110 -0.4494 -2.7296 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 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 3 0 0 0
12 17 1 0 0 0 0
17 18 1 1 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 6 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
23 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
2 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
15 7 1 0 0 0 0
28 17 1 0 0 0 0
14 10 1 0 0 0 0
30 11 1 0 0 0 0
1 34 1 0 0 0 0
1 35 1 0 0 0 0
3 36 1 0 0 0 0
3 37 1 0 0 0 0
4 38 1 0 0 0 0
4 39 1 0 0 0 0
5 40 1 1 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
7 44 1 1 0 0 0
8 45 1 0 0 0 0
8 46 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
10 49 1 6 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 52 1 6 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 60 1 0 0 0 0
20 61 1 0 0 0 0
21 62 1 6 0 0 0
22 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 6 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 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
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014122
> <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([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])[C@@]1([H])C3([H])[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/C30H46O3/c1-17(2)18(3)8-9-19(4)21-10-11-22-23-12-13-26-29(6,25(23)16-24(22)20(21)5)15-14-27(31)30(26,7)28(32)33/h17,19,21-22,24,26-27,31H,3,5,8-16H2,1-2,4,6-7H3,(H,32,33)/t19-,21+,22+,24+,26-,27+,29-,30+/m0/s1
> <INCHI_KEY>
NKDDWRFPMADJKX-UHFFFAOYSA-N
> <FORMULA>
C30H46O3
> <MOLECULAR_WEIGHT>
454.695
> <EXACT_MASS>
454.344695341
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
79
> <JCHEM_AVERAGE_POLARIZABILITY>
55.39657872455966
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5R,6R,7S,11S,14R,16S)-5-hydroxy-2,6-dimethyl-14-[(2S)-6-methyl-5-methylideneheptan-2-yl]-15-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadec-1(10)-ene-6-carboxylic acid
> <ALOGPS_LOGP>
6.25
> <JCHEM_LOGP>
6.582596932000002
> <ALOGPS_LOGS>
-5.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.716008807910011
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.559552333531127
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0380298128341456
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
135.1139
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.94e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,6R,7S,11S,14R,16S)-5-hydroxy-2,6-dimethyl-14-[(2S)-6-methyl-5-methylideneheptan-2-yl]-15-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadec-1(10)-ene-6-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014122 (Gloeophyllin A)
RDKit 3D
79 82 0 0 0 0 0 0 0 0999 V2000
6.8930 -1.6549 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5852 -0.5869 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7039 0.4302 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2926 0.5319 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4285 -0.6262 1.0351 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8490 -1.9485 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9375 -0.3588 0.9183 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5292 0.7741 1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0180 0.9041 1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3611 1.4080 0.3792 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8453 1.3905 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1848 0.1157 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0152 -0.7016 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0301 0.3516 -0.6183 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4095 -0.1332 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1046 -0.3739 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6257 -0.2060 0.4182 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8248 -0.1043 1.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8244 -1.6751 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0008 -1.8690 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2115 -1.0956 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6147 -1.5742 0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9449 0.3963 -0.3889 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6137 1.1030 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5420 0.9142 -1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8504 1.4877 -2.5102 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9026 0.7830 -1.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4583 0.6258 -0.4860 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1033 2.0840 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8941 2.4643 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2752 -0.4994 -0.6401 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1132 0.7891 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4523 -0.4681 -1.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5399 -2.4496 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4646 -1.7080 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6246 0.3800 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2226 1.4481 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 0.8665 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8897 1.4620 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6135 -0.7431 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9437 -2.5292 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6555 -1.9598 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2015 -2.6699 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -1.2774 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 0.5414 2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 1.7650 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 -0.0216 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2848 1.6707 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0716 2.3935 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2709 -1.2337 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7625 -1.3891 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1163 0.7058 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0962 -0.7494 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6803 -0.1927 -2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4076 -1.0525 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8357 -0.0267 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2186 0.6986 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9361 -2.0885 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9753 -2.3206 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2965 -2.9534 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7861 -1.6824 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0412 -1.3684 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1491 -2.4316 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5294 1.6725 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0124 1.8210 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0543 0.3047 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4395 0.1842 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2060 0.2310 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9481 2.7295 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 2.4480 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 2.8194 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3815 3.3509 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0266 -1.3340 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4794 1.6674 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6172 0.8696 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8818 0.7225 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9321 0.5279 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8252 -1.3267 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2110 -0.4494 -2.7296 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 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 3
12 17 1 0
17 18 1 1
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 1 6
25 26 2 0
25 27 1 0
23 28 1 0
28 29 1 0
29 30 1 0
2 31 1 0
31 32 1 0
31 33 1 0
15 7 1 0
28 17 1 0
14 10 1 0
30 11 1 0
1 34 1 0
1 35 1 0
3 36 1 0
3 37 1 0
4 38 1 0
4 39 1 0
5 40 1 1
6 41 1 0
6 42 1 0
6 43 1 0
7 44 1 1
8 45 1 0
8 46 1 0
9 47 1 0
9 48 1 0
10 49 1 6
13 50 1 0
13 51 1 0
14 52 1 6
16 53 1 0
16 54 1 0
18 55 1 0
18 56 1 0
18 57 1 0
19 58 1 0
19 59 1 0
20 60 1 0
20 61 1 0
21 62 1 6
22 63 1 0
24 64 1 0
24 65 1 0
24 66 1 0
27 67 1 0
28 68 1 6
29 69 1 0
29 70 1 0
30 71 1 0
30 72 1 0
31 73 1 6
32 74 1 0
32 75 1 0
32 76 1 0
33 77 1 0
33 78 1 0
33 79 1 0
M END
PDB for NP0014122 (Gloeophyllin A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 6.893 -1.655 1.427 0.00 0.00 C+0 HETATM 2 C UNK 0 6.585 -0.587 0.657 0.00 0.00 C+0 HETATM 3 C UNK 0 5.704 0.430 1.176 0.00 0.00 C+0 HETATM 4 C UNK 0 4.293 0.532 0.693 0.00 0.00 C+0 HETATM 5 C UNK 0 3.429 -0.626 1.035 0.00 0.00 C+0 HETATM 6 C UNK 0 3.849 -1.948 0.500 0.00 0.00 C+0 HETATM 7 C UNK 0 1.938 -0.359 0.918 0.00 0.00 C+0 HETATM 8 C UNK 0 1.529 0.774 1.838 0.00 0.00 C+0 HETATM 9 C UNK 0 0.018 0.904 1.760 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.361 1.408 0.379 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.845 1.391 0.247 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.185 0.116 0.105 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.015 -0.702 -0.344 0.00 0.00 C+0 HETATM 14 C UNK 0 0.030 0.352 -0.618 0.00 0.00 C+0 HETATM 15 C UNK 0 1.410 -0.133 -0.415 0.00 0.00 C+0 HETATM 16 C UNK 0 2.105 -0.374 -1.491 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.626 -0.206 0.418 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.825 -0.104 1.867 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.824 -1.675 0.021 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.001 -1.869 -0.877 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.212 -1.096 -0.385 0.00 0.00 C+0 HETATM 22 O UNK 0 -6.615 -1.574 0.847 0.00 0.00 O+0 HETATM 23 C UNK 0 -5.945 0.396 -0.389 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.614 1.103 0.745 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.542 0.914 -1.648 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.850 1.488 -2.510 0.00 0.00 O+0 HETATM 27 O UNK 0 -7.903 0.783 -1.925 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.458 0.626 -0.486 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.103 2.084 -0.537 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.894 2.464 0.247 0.00 0.00 C+0 HETATM 31 C UNK 0 7.275 -0.499 -0.640 0.00 0.00 C+0 HETATM 32 C UNK 0 8.113 0.789 -0.638 0.00 0.00 C+0 HETATM 33 C UNK 0 6.452 -0.468 -1.873 0.00 0.00 C+0 HETATM 34 H UNK 0 7.540 -2.450 1.110 0.00 0.00 H+0 HETATM 35 H UNK 0 6.465 -1.708 2.409 0.00 0.00 H+0 HETATM 36 H UNK 0 5.625 0.380 2.323 0.00 0.00 H+0 HETATM 37 H UNK 0 6.223 1.448 1.061 0.00 0.00 H+0 HETATM 38 H UNK 0 4.263 0.867 -0.366 0.00 0.00 H+0 HETATM 39 H UNK 0 3.890 1.462 1.260 0.00 0.00 H+0 HETATM 40 H UNK 0 3.614 -0.743 2.191 0.00 0.00 H+0 HETATM 41 H UNK 0 2.944 -2.529 0.099 0.00 0.00 H+0 HETATM 42 H UNK 0 4.656 -1.960 -0.230 0.00 0.00 H+0 HETATM 43 H UNK 0 4.202 -2.670 1.312 0.00 0.00 H+0 HETATM 44 H UNK 0 1.470 -1.277 1.411 0.00 0.00 H+0 HETATM 45 H UNK 0 1.799 0.541 2.884 0.00 0.00 H+0 HETATM 46 H UNK 0 1.915 1.765 1.492 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.512 -0.022 1.977 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.285 1.671 2.500 0.00 0.00 H+0 HETATM 49 H UNK 0 0.072 2.393 0.165 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.271 -1.234 -1.297 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.763 -1.389 0.460 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.116 0.706 -1.669 0.00 0.00 H+0 HETATM 53 H UNK 0 3.096 -0.749 -1.470 0.00 0.00 H+0 HETATM 54 H UNK 0 1.680 -0.193 -2.470 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.408 -1.052 2.329 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.836 -0.027 2.253 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.219 0.699 2.377 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.936 -2.088 -0.489 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.975 -2.321 0.923 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.297 -2.953 -0.810 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.786 -1.682 -1.934 0.00 0.00 H+0 HETATM 62 H UNK 0 -7.041 -1.368 -1.102 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.149 -2.432 1.016 0.00 0.00 H+0 HETATM 64 H UNK 0 -7.529 1.673 0.402 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.012 1.821 1.295 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.054 0.305 1.413 0.00 0.00 H+0 HETATM 67 H UNK 0 -8.440 0.184 -1.311 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.206 0.231 -1.525 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.948 2.729 -0.179 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.931 2.448 -1.593 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.132 2.819 1.271 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.381 3.351 -0.236 0.00 0.00 H+0 HETATM 73 H UNK 0 8.027 -1.334 -0.738 0.00 0.00 H+0 HETATM 74 H UNK 0 7.479 1.667 -0.832 0.00 0.00 H+0 HETATM 75 H UNK 0 8.617 0.870 0.347 0.00 0.00 H+0 HETATM 76 H UNK 0 8.882 0.723 -1.424 0.00 0.00 H+0 HETATM 77 H UNK 0 5.932 0.528 -1.939 0.00 0.00 H+0 HETATM 78 H UNK 0 5.825 -1.327 -2.091 0.00 0.00 H+0 HETATM 79 H UNK 0 7.211 -0.449 -2.730 0.00 0.00 H+0 CONECT 1 2 34 35 CONECT 2 1 3 31 CONECT 3 2 4 36 37 CONECT 4 3 5 38 39 CONECT 5 4 6 7 40 CONECT 6 5 41 42 43 CONECT 7 5 8 15 44 CONECT 8 7 9 45 46 CONECT 9 8 10 47 48 CONECT 10 9 11 14 49 CONECT 11 10 12 30 CONECT 12 11 13 17 CONECT 13 12 14 50 51 CONECT 14 13 15 10 52 CONECT 15 14 16 7 CONECT 16 15 53 54 CONECT 17 12 18 19 28 CONECT 18 17 55 56 57 CONECT 19 17 20 58 59 CONECT 20 19 21 60 61 CONECT 21 20 22 23 62 CONECT 22 21 63 CONECT 23 21 24 25 28 CONECT 24 23 64 65 66 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 67 CONECT 28 23 29 17 68 CONECT 29 28 30 69 70 CONECT 30 29 11 71 72 CONECT 31 2 32 33 73 CONECT 32 31 74 75 76 CONECT 33 31 77 78 79 CONECT 34 1 CONECT 35 1 CONECT 36 3 CONECT 37 3 CONECT 38 4 CONECT 39 4 CONECT 40 5 CONECT 41 6 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 8 CONECT 46 8 CONECT 47 9 CONECT 48 9 CONECT 49 10 CONECT 50 13 CONECT 51 13 CONECT 52 14 CONECT 53 16 CONECT 54 16 CONECT 55 18 CONECT 56 18 CONECT 57 18 CONECT 58 19 CONECT 59 19 CONECT 60 20 CONECT 61 20 CONECT 62 21 CONECT 63 22 CONECT 64 24 CONECT 65 24 CONECT 66 24 CONECT 67 27 CONECT 68 28 CONECT 69 29 CONECT 70 29 CONECT 71 30 CONECT 72 30 CONECT 73 31 CONECT 74 32 CONECT 75 32 CONECT 76 32 CONECT 77 33 CONECT 78 33 CONECT 79 33 MASTER 0 0 0 0 0 0 0 0 79 0 164 0 END SMILES for NP0014122 (Gloeophyllin A)[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([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])[C@@]1([H])C3([H])[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 NP0014122 (Gloeophyllin A)InChI=1S/C30H46O3/c1-17(2)18(3)8-9-19(4)21-10-11-22-23-12-13-26-29(6,25(23)16-24(22)20(21)5)15-14-27(31)30(26,7)28(32)33/h17,19,21-22,24,26-27,31H,3,5,8-16H2,1-2,4,6-7H3,(H,32,33)/t19-,21+,22+,24+,26-,27+,29-,30+/m0/s1 3D Structure for NP0014122 (Gloeophyllin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C30H46O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 454.6950 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 454.34470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,5R,6R,7S,11S,14R,16S)-5-hydroxy-2,6-dimethyl-14-[(2S)-6-methyl-5-methylideneheptan-2-yl]-15-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadec-1(10)-ene-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,5R,6R,7S,11S,14R,16S)-5-hydroxy-2,6-dimethyl-14-[(2S)-6-methyl-5-methylideneheptan-2-yl]-15-methylidenetetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadec-1(10)-ene-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C(=C)CCC(C)C1CCC2C(CC3=C2CCC2C3(C)CCC(O)C2(C)C(O)=O)C1=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H46O3/c1-17(2)18(3)8-9-19(4)21-10-11-22-23-12-13-26-29(6,25(23)16-24(22)20(21)5)15-14-27(31)30(26,7)28(32)33/h17,19,21-22,24,26-27,31H,3,5,8-16H2,1-2,4,6-7H3,(H,32,33) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NKDDWRFPMADJKX-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 | NPA006689 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443701 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584992 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
