Showing NP-Card for Gloeophyllin I (NP0014129)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:22:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:16:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014129 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gloeophyllin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Gloeophyllin I is found in Gloeophyllum abietinum. Based on a literature review very few articles have been published on 13-(acetyloxy)-1,7-dihydroxy-6,10,14-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)-3-oxo-17-oxatetracyclo[12.2.1.0²,¹¹.0⁵,¹⁰]Heptadec-2(11)-ene-6-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014129 (Gloeophyllin I)
Mrv1652307042107003D
85 88 0 0 0 0 999 V2000
6.4735 0.2133 1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0598 -0.4639 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0523 -1.5326 0.9234 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7363 -1.2395 0.2581 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9035 -0.1671 0.8885 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5426 1.1479 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4738 -0.2847 0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7149 0.8365 1.2833 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1787 1.6587 0.1598 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4223 3.0335 0.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6732 1.1431 -1.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9374 -0.2130 -0.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6988 -0.7756 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3851 -1.0252 -0.7819 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1922 -2.2918 -1.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4204 -3.4838 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1686 -4.7451 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8185 -3.4787 0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4896 -0.3330 -1.5199 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0351 0.7270 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 1.4995 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0034 2.3208 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3688 3.1790 1.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4660 2.1458 1.4375 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9729 0.8668 0.7524 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4919 0.9269 -0.6612 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7233 2.3015 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2196 -0.0671 -1.5179 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6802 0.4084 -1.5059 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2165 0.1399 -0.1513 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5146 0.6556 -0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4058 0.6653 0.9848 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0785 1.9578 1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5733 -0.2968 2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1677 -0.0334 3.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0427 -1.5976 2.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7028 -0.1781 -0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7923 0.8619 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3706 -1.4597 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0742 0.0101 2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2154 0.9851 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4559 -2.5084 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8549 -1.7404 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0257 -0.9761 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 -2.2209 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 -0.4952 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4064 1.2638 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8729 2.0024 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9196 1.4743 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 -1.2401 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0873 0.4123 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 1.4245 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1421 3.4342 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 -1.7974 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 -0.9306 -2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5155 -0.1492 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7383 -1.1944 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7404 -5.2414 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0146 -5.4424 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1025 -4.5889 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 0.0437 -2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2727 -1.0718 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 1.9746 2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 3.0409 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3636 0.0498 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8159 2.1587 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8153 2.9450 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5628 2.8379 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 -0.0855 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 -1.0875 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2781 -0.1679 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7764 1.4623 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3458 -0.9794 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0433 0.4618 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0342 1.6059 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5075 2.4510 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4030 2.5936 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9176 -2.0664 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9492 0.1797 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4137 1.8479 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2971 0.8956 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5769 0.5163 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9951 -1.8438 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6281 -2.1640 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0831 -1.1019 -1.7470 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 1 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 6 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
14 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 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 6 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 1 0 0 0
34 35 2 0 0 0 0
34 36 1 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
12 7 1 0 0 0 0
26 20 1 0 0 0 0
21 9 1 0 0 0 0
32 25 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 1 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
10 53 1 0 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
14 57 1 1 0 0 0
17 58 1 0 0 0 0
17 59 1 0 0 0 0
17 60 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 1 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 1 0 0 0
31 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
36 78 1 0 0 0 0
37 79 1 6 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
M END
3D MOL for NP0014129 (Gloeophyllin I)
RDKit 3D
85 88 0 0 0 0 0 0 0 0999 V2000
6.4735 0.2133 1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0598 -0.4639 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0523 -1.5326 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7363 -1.2395 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 -0.1671 0.8885 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5426 1.1479 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4738 -0.2847 0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7149 0.8365 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 1.6587 0.1598 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4223 3.0335 0.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6732 1.1431 -1.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9374 -0.2130 -0.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6988 -0.7756 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3851 -1.0252 -0.7819 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1922 -2.2918 -1.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4204 -3.4838 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1686 -4.7451 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8185 -3.4787 0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4896 -0.3330 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0351 0.7270 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 1.4995 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0034 2.3208 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3688 3.1790 1.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4660 2.1458 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 0.8668 0.7524 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4919 0.9269 -0.6612 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7233 2.3015 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2196 -0.0671 -1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6802 0.4084 -1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2165 0.1399 -0.1513 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5146 0.6556 -0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4058 0.6653 0.9848 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0785 1.9578 1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5733 -0.2968 2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1677 -0.0334 3.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0427 -1.5976 2.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7028 -0.1781 -0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7923 0.8619 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3706 -1.4597 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0742 0.0101 2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2154 0.9851 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4559 -2.5084 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8549 -1.7404 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0257 -0.9761 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 -2.2209 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 -0.4952 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4064 1.2638 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8729 2.0024 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9196 1.4743 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 -1.2401 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0873 0.4123 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 1.4245 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1421 3.4342 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 -1.7974 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 -0.9306 -2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5155 -0.1492 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7383 -1.1944 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7404 -5.2414 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0146 -5.4424 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1025 -4.5889 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 0.0437 -2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2727 -1.0718 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 1.9746 2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 3.0409 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3636 0.0498 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8159 2.1587 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8153 2.9450 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5628 2.8379 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 -0.0855 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 -1.0875 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2781 -0.1679 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7764 1.4623 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3458 -0.9794 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0433 0.4618 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0342 1.6059 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5075 2.4510 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4030 2.5936 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9176 -2.0664 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9492 0.1797 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4137 1.8479 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2971 0.8956 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5769 0.5163 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9951 -1.8438 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6281 -2.1640 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0831 -1.1019 -1.7470 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 1
9 11 1 0
11 12 1 0
12 13 1 6
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 2 0
14 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 6
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 1
34 35 2 0
34 36 1 0
2 37 1 0
37 38 1 0
37 39 1 0
12 7 1 0
26 20 1 0
21 9 1 0
32 25 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 1
8 51 1 0
8 52 1 0
10 53 1 0
13 54 1 0
13 55 1 0
13 56 1 0
14 57 1 1
17 58 1 0
17 59 1 0
17 60 1 0
19 61 1 0
19 62 1 0
24 63 1 0
24 64 1 0
25 65 1 1
27 66 1 0
27 67 1 0
27 68 1 0
28 69 1 0
28 70 1 0
29 71 1 0
29 72 1 0
30 73 1 1
31 74 1 0
33 75 1 0
33 76 1 0
33 77 1 0
36 78 1 0
37 79 1 6
38 80 1 0
38 81 1 0
38 82 1 0
39 83 1 0
39 84 1 0
39 85 1 0
M END
3D SDF for NP0014129 (Gloeophyllin I)
Mrv1652307042107003D
85 88 0 0 0 0 999 V2000
6.4735 0.2133 1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0598 -0.4639 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0523 -1.5326 0.9234 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7363 -1.2395 0.2581 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9035 -0.1671 0.8885 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5426 1.1479 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4738 -0.2847 0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7149 0.8365 1.2833 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1787 1.6587 0.1598 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4223 3.0335 0.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6732 1.1431 -1.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9374 -0.2130 -0.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6988 -0.7756 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3851 -1.0252 -0.7819 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1922 -2.2918 -1.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4204 -3.4838 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1686 -4.7451 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8185 -3.4787 0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4896 -0.3330 -1.5199 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0351 0.7270 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 1.4995 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0034 2.3208 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3688 3.1790 1.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4660 2.1458 1.4375 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9729 0.8668 0.7524 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4919 0.9269 -0.6612 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7233 2.3015 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2196 -0.0671 -1.5179 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6802 0.4084 -1.5059 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2165 0.1399 -0.1513 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5146 0.6556 -0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4058 0.6653 0.9848 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0785 1.9578 1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5733 -0.2968 2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1677 -0.0334 3.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0427 -1.5976 2.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7028 -0.1781 -0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7923 0.8619 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3706 -1.4597 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0742 0.0101 2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2154 0.9851 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4559 -2.5084 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8549 -1.7404 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0257 -0.9761 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 -2.2209 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 -0.4952 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4064 1.2638 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8729 2.0024 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9196 1.4743 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 -1.2401 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0873 0.4123 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 1.4245 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1421 3.4342 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 -1.7974 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 -0.9306 -2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5155 -0.1492 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7383 -1.1944 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7404 -5.2414 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0146 -5.4424 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1025 -4.5889 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 0.0437 -2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2727 -1.0718 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 1.9746 2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 3.0409 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3636 0.0498 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8159 2.1587 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8153 2.9450 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5628 2.8379 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 -0.0855 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 -1.0875 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2781 -0.1679 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7764 1.4623 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3458 -0.9794 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0433 0.4618 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0342 1.6059 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5075 2.4510 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4030 2.5936 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9176 -2.0664 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9492 0.1797 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4137 1.8479 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2971 0.8956 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5769 0.5163 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9951 -1.8438 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6281 -2.1640 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0831 -1.1019 -1.7470 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 1 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 6 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
14 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 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 6 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 1 0 0 0
34 35 2 0 0 0 0
34 36 1 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
12 7 1 0 0 0 0
26 20 1 0 0 0 0
21 9 1 0 0 0 0
32 25 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 1 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
10 53 1 0 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
14 57 1 1 0 0 0
17 58 1 0 0 0 0
17 59 1 0 0 0 0
17 60 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 1 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 1 0 0 0
31 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
36 78 1 0 0 0 0
37 79 1 6 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014129
> <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])O[C@@](C([H])([H])[H])([C@]([H])(C1([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])(OC(=O)C([H])([H])[H])C3([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C31H46O8/c1-16(2)17(3)9-10-18(4)21-15-31(37)26-20(13-25(38-19(5)32)30(21,8)39-31)28(6)12-11-24(34)29(7,27(35)36)23(28)14-22(26)33/h16,18,21,23-25,34,37H,3,9-15H2,1-2,4-8H3,(H,35,36)/t18-,21-,23-,24+,25-,28-,29+,30+,31-/m1/s1
> <INCHI_KEY>
FCPKMYIJBAOCQU-UHFFFAOYSA-N
> <FORMULA>
C31H46O8
> <MOLECULAR_WEIGHT>
546.701
> <EXACT_MASS>
546.319268441
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
85
> <JCHEM_AVERAGE_POLARIZABILITY>
60.076811712777726
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,5R,6S,7S,10S,13R,14S,15R)-13-(acetyloxy)-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-17-oxatetracyclo[12.2.1.0^{2,11}.0^{5,10}]heptadec-2(11)-ene-6-carboxylic acid
> <ALOGPS_LOGP>
2.95
> <JCHEM_LOGP>
4.160737332666667
> <ALOGPS_LOGS>
-4.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.25957195506301
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9421218525577593
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0383405286406493
> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999
> <JCHEM_REFRACTIVITY>
145.11380000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.95e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6S,7S,10S,13R,14S,15R)-13-(acetyloxy)-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-17-oxatetracyclo[12.2.1.0^{2,11}.0^{5,10}]heptadec-2(11)-ene-6-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014129 (Gloeophyllin I)
RDKit 3D
85 88 0 0 0 0 0 0 0 0999 V2000
6.4735 0.2133 1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0598 -0.4639 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0523 -1.5326 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7363 -1.2395 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 -0.1671 0.8885 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5426 1.1479 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4738 -0.2847 0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7149 0.8365 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 1.6587 0.1598 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4223 3.0335 0.2912 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6732 1.1431 -1.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9374 -0.2130 -0.7915 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6988 -0.7756 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3851 -1.0252 -0.7819 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1922 -2.2918 -1.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4204 -3.4838 -0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1686 -4.7451 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8185 -3.4787 0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4896 -0.3330 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0351 0.7270 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3147 1.4995 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0034 2.3208 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3688 3.1790 1.7783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4660 2.1458 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 0.8668 0.7524 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4919 0.9269 -0.6612 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7233 2.3015 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2196 -0.0671 -1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6802 0.4084 -1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2165 0.1399 -0.1513 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5146 0.6556 -0.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4058 0.6653 0.9848 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0785 1.9578 1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5733 -0.2968 2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1677 -0.0334 3.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0427 -1.5976 2.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7028 -0.1781 -0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7923 0.8619 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3706 -1.4597 -0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0742 0.0101 2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2154 0.9851 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4559 -2.5084 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8549 -1.7404 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0257 -0.9761 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 -2.2209 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9246 -0.4952 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4064 1.2638 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8729 2.0024 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9196 1.4743 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0999 -1.2401 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0873 0.4123 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4209 1.4245 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1421 3.4342 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 -1.7974 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 -0.9306 -2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5155 -0.1492 -2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7383 -1.1944 0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7404 -5.2414 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0146 -5.4424 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1025 -4.5889 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 0.0437 -2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2727 -1.0718 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 1.9746 2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 3.0409 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3636 0.0498 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8159 2.1587 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8153 2.9450 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5628 2.8379 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 -0.0855 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 -1.0875 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2781 -0.1679 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7764 1.4623 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3458 -0.9794 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0433 0.4618 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0342 1.6059 1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5075 2.4510 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4030 2.5936 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9176 -2.0664 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9492 0.1797 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4137 1.8479 -0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2971 0.8956 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5769 0.5163 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9951 -1.8438 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6281 -2.1640 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0831 -1.1019 -1.7470 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 1
9 11 1 0
11 12 1 0
12 13 1 6
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
16 18 2 0
14 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 6
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
32 34 1 1
34 35 2 0
34 36 1 0
2 37 1 0
37 38 1 0
37 39 1 0
12 7 1 0
26 20 1 0
21 9 1 0
32 25 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 1
8 51 1 0
8 52 1 0
10 53 1 0
13 54 1 0
13 55 1 0
13 56 1 0
14 57 1 1
17 58 1 0
17 59 1 0
17 60 1 0
19 61 1 0
19 62 1 0
24 63 1 0
24 64 1 0
25 65 1 1
27 66 1 0
27 67 1 0
27 68 1 0
28 69 1 0
28 70 1 0
29 71 1 0
29 72 1 0
30 73 1 1
31 74 1 0
33 75 1 0
33 76 1 0
33 77 1 0
36 78 1 0
37 79 1 6
38 80 1 0
38 81 1 0
38 82 1 0
39 83 1 0
39 84 1 0
39 85 1 0
M END
PDB for NP0014129 (Gloeophyllin I)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 6.473 0.213 1.940 0.00 0.00 C+0 HETATM 2 C UNK 0 6.060 -0.464 0.892 0.00 0.00 C+0 HETATM 3 C UNK 0 5.052 -1.533 0.923 0.00 0.00 C+0 HETATM 4 C UNK 0 3.736 -1.240 0.258 0.00 0.00 C+0 HETATM 5 C UNK 0 2.904 -0.167 0.889 0.00 0.00 C+0 HETATM 6 C UNK 0 3.543 1.148 0.897 0.00 0.00 C+0 HETATM 7 C UNK 0 1.474 -0.285 0.547 0.00 0.00 C+0 HETATM 8 C UNK 0 0.715 0.837 1.283 0.00 0.00 C+0 HETATM 9 C UNK 0 0.179 1.659 0.160 0.00 0.00 C+0 HETATM 10 O UNK 0 0.422 3.034 0.291 0.00 0.00 O+0 HETATM 11 O UNK 0 0.673 1.143 -1.010 0.00 0.00 O+0 HETATM 12 C UNK 0 0.937 -0.213 -0.792 0.00 0.00 C+0 HETATM 13 C UNK 0 1.699 -0.776 -1.950 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.385 -1.025 -0.782 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.192 -2.292 -1.362 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.420 -3.484 -0.702 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.169 -4.745 -1.455 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.819 -3.479 0.468 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.490 -0.333 -1.520 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.035 0.727 -0.643 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.315 1.500 0.150 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.003 2.321 1.152 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.369 3.179 1.778 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.466 2.146 1.438 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.973 0.867 0.752 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.492 0.927 -0.661 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.723 2.301 -1.302 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.220 -0.067 -1.518 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.680 0.408 -1.506 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.216 0.140 -0.151 0.00 0.00 C+0 HETATM 31 O UNK 0 -7.515 0.656 -0.082 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.406 0.665 0.985 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.079 1.958 1.474 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.573 -0.297 2.117 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.168 -0.033 3.186 0.00 0.00 O+0 HETATM 36 O UNK 0 -5.043 -1.598 2.017 0.00 0.00 O+0 HETATM 37 C UNK 0 6.703 -0.178 -0.429 0.00 0.00 C+0 HETATM 38 C UNK 0 7.792 0.862 -0.327 0.00 0.00 C+0 HETATM 39 C UNK 0 7.371 -1.460 -0.953 0.00 0.00 C+0 HETATM 40 H UNK 0 6.074 0.010 2.933 0.00 0.00 H+0 HETATM 41 H UNK 0 7.215 0.985 1.847 0.00 0.00 H+0 HETATM 42 H UNK 0 5.456 -2.508 0.552 0.00 0.00 H+0 HETATM 43 H UNK 0 4.855 -1.740 2.027 0.00 0.00 H+0 HETATM 44 H UNK 0 4.026 -0.976 -0.798 0.00 0.00 H+0 HETATM 45 H UNK 0 3.176 -2.221 0.266 0.00 0.00 H+0 HETATM 46 H UNK 0 2.925 -0.495 2.015 0.00 0.00 H+0 HETATM 47 H UNK 0 4.406 1.264 0.224 0.00 0.00 H+0 HETATM 48 H UNK 0 2.873 2.002 0.620 0.00 0.00 H+0 HETATM 49 H UNK 0 3.920 1.474 1.915 0.00 0.00 H+0 HETATM 50 H UNK 0 1.100 -1.240 1.042 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.087 0.412 1.930 0.00 0.00 H+0 HETATM 52 H UNK 0 1.421 1.425 1.904 0.00 0.00 H+0 HETATM 53 H UNK 0 0.142 3.434 -0.576 0.00 0.00 H+0 HETATM 54 H UNK 0 2.088 -1.797 -1.808 0.00 0.00 H+0 HETATM 55 H UNK 0 0.920 -0.931 -2.778 0.00 0.00 H+0 HETATM 56 H UNK 0 2.515 -0.149 -2.334 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.738 -1.194 0.256 0.00 0.00 H+0 HETATM 58 H UNK 0 0.740 -5.241 -1.053 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.015 -5.442 -1.203 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.103 -4.589 -2.531 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.117 0.044 -2.477 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.273 -1.072 -1.713 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.542 1.975 2.523 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.963 3.041 1.067 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.364 0.050 1.247 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.816 2.159 -2.414 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.815 2.945 -1.167 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.563 2.838 -0.871 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.841 -0.086 -2.559 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.236 -1.087 -1.084 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.278 -0.168 -2.240 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.776 1.462 -1.761 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.346 -0.979 -0.057 0.00 0.00 H+0 HETATM 74 H UNK 0 -8.043 0.462 -0.881 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.034 1.606 1.966 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.508 2.451 2.259 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.403 2.594 0.644 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.918 -2.066 1.135 0.00 0.00 H+0 HETATM 79 H UNK 0 5.949 0.180 -1.153 0.00 0.00 H+0 HETATM 80 H UNK 0 7.414 1.848 -0.017 0.00 0.00 H+0 HETATM 81 H UNK 0 8.297 0.896 -1.307 0.00 0.00 H+0 HETATM 82 H UNK 0 8.577 0.516 0.402 0.00 0.00 H+0 HETATM 83 H UNK 0 7.995 -1.844 -0.133 0.00 0.00 H+0 HETATM 84 H UNK 0 6.628 -2.164 -1.339 0.00 0.00 H+0 HETATM 85 H UNK 0 8.083 -1.102 -1.747 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 12 50 CONECT 8 7 9 51 52 CONECT 9 8 10 11 21 CONECT 10 9 53 CONECT 11 9 12 CONECT 12 11 13 14 7 CONECT 13 12 54 55 56 CONECT 14 12 15 19 57 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 58 59 60 CONECT 18 16 CONECT 19 14 20 61 62 CONECT 20 19 21 26 CONECT 21 20 22 9 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 63 64 CONECT 25 24 26 32 65 CONECT 26 25 27 28 20 CONECT 27 26 66 67 68 CONECT 28 26 29 69 70 CONECT 29 28 30 71 72 CONECT 30 29 31 32 73 CONECT 31 30 74 CONECT 32 30 33 34 25 CONECT 33 32 75 76 77 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 78 CONECT 37 2 38 39 79 CONECT 38 37 80 81 82 CONECT 39 37 83 84 85 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 10 CONECT 54 13 CONECT 55 13 CONECT 56 13 CONECT 57 14 CONECT 58 17 CONECT 59 17 CONECT 60 17 CONECT 61 19 CONECT 62 19 CONECT 63 24 CONECT 64 24 CONECT 65 25 CONECT 66 27 CONECT 67 27 CONECT 68 27 CONECT 69 28 CONECT 70 28 CONECT 71 29 CONECT 72 29 CONECT 73 30 CONECT 74 31 CONECT 75 33 CONECT 76 33 CONECT 77 33 CONECT 78 36 CONECT 79 37 CONECT 80 38 CONECT 81 38 CONECT 82 38 CONECT 83 39 CONECT 84 39 CONECT 85 39 MASTER 0 0 0 0 0 0 0 0 85 0 176 0 END SMILES for NP0014129 (Gloeophyllin I)[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])O[C@@](C([H])([H])[H])([C@]([H])(C1([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])(OC(=O)C([H])([H])[H])C3([H])[H])C([H])([H])[H] INCHI for NP0014129 (Gloeophyllin I)InChI=1S/C31H46O8/c1-16(2)17(3)9-10-18(4)21-15-31(37)26-20(13-25(38-19(5)32)30(21,8)39-31)28(6)12-11-24(34)29(7,27(35)36)23(28)14-22(26)33/h16,18,21,23-25,34,37H,3,9-15H2,1-2,4-8H3,(H,35,36)/t18-,21-,23-,24+,25-,28-,29+,30+,31-/m1/s1 3D Structure for NP0014129 (Gloeophyllin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C31H46O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 546.7010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 546.31927 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,5R,6S,7S,10S,13R,14S,15R)-13-(acetyloxy)-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-17-oxatetracyclo[12.2.1.0^{2,11}.0^{5,10}]heptadec-2(11)-ene-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,5R,6S,7S,10S,13R,14S,15R)-13-(acetyloxy)-1,7-dihydroxy-6,10,14-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-3-oxo-17-oxatetracyclo[12.2.1.0^{2,11}.0^{5,10}]heptadec-2(11)-ene-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C(=C)CCC(C)C1CC2(O)OC1(C)C(CC1=C2C(=O)CC2C1(C)CCC(O)C2(C)C(O)=O)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C31H46O8/c1-16(2)17(3)9-10-18(4)21-15-31(37)26-20(13-25(38-19(5)32)30(21,8)39-31)28(6)12-11-24(34)29(7,27(35)36)23(28)14-22(26)33/h16,18,21,23-25,34,37H,3,9-15H2,1-2,4-8H3,(H,35,36) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FCPKMYIJBAOCQU-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 | NPA000538 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443697 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583236 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
