Showing NP-Card for desacetylpyramidaglain D (NP0025241)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:25:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025241 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | desacetylpyramidaglain D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Desacetylpyramidaglain D is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. desacetylpyramidaglain D is found in Aglaia forbesii. desacetylpyramidaglain D was first documented in 2008 (Joycharat, N., et al.). Based on a literature review very few articles have been published on desacetylpyramidaglain D. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0025241 (desacetylpyramidaglain D)
Mrv1652306192119253D
88 93 0 0 0 0 999 V2000
3.6001 -4.2479 -3.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 -3.1825 -2.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2152 -2.1537 -2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9099 -2.0552 -2.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 -0.9490 -2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6141 0.0950 -1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 1.2930 -1.2528 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6025 2.3518 -0.7624 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0261 3.5799 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 4.5246 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2906 5.7783 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 6.7968 1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2839 6.5467 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 6.0692 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 5.1245 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 5.3361 -1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7231 6.5789 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2845 3.8671 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0518 2.7532 -1.6835 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0086 3.2674 -2.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0619 1.8558 -2.4469 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7002 2.5859 -3.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 1.7832 -0.6226 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7580 0.8492 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 -0.2219 -0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5405 1.2842 -2.1138 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 0.5149 -2.6854 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2698 -0.0230 -4.0704 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1398 -1.0611 -4.1125 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4649 -2.3652 -3.3829 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7775 -2.4743 -2.1119 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7299 -3.3497 -1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2151 -3.9917 -2.8229 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2035 -3.4886 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 -4.0836 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5913 -4.2572 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 -3.8481 2.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3889 -3.2677 1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 -3.0932 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 0.9035 -0.2151 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0472 0.9206 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7690 -0.1802 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 -0.2245 3.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 0.8343 3.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2264 1.9343 3.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2162 1.9773 2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 -0.0250 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 -1.1329 -1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 -4.7498 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3445 -3.8956 -4.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 -4.9820 -3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 -2.8279 -3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 -0.9443 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 4.2421 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6597 7.4514 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 6.3426 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 5.7315 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4066 7.0549 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7291 6.7168 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2241 7.4125 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7637 6.5608 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 4.0217 -3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6147 1.0950 -3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 2.5695 -3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 2.3387 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3283 2.2013 -2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4739 1.1994 -2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9210 -0.2931 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1710 -0.4639 -4.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9846 0.8171 -4.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2045 -0.6234 -3.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 -1.3010 -5.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5368 -2.4591 -3.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1818 -3.2134 -4.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 -1.8361 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6253 -4.4167 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5711 -4.7125 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2830 -3.9808 3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9539 -2.9475 2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9189 -2.6584 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6562 -0.1430 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 -1.0268 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7647 -1.0888 3.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 0.8032 4.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0145 2.7663 4.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7559 2.8650 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 0.7360 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7363 -1.2014 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
46 41 1 0 0 0 0
40 41 1 0 0 0 0
10 9 2 0 0 0 0
19 21 1 0 0 0 0
7 21 1 0 0 0 0
8 7 1 0 0 0 0
21 22 1 0 0 0 0
18 19 1 0 0 0 0
15 16 1 0 0 0 0
6 5 2 0 0 0 0
16 17 1 0 0 0 0
23 40 1 0 0 0 0
11 12 1 0 0 0 0
5 4 1 0 0 0 0
12 13 1 0 0 0 0
9 18 1 0 0 0 0
3 2 1 0 0 0 0
4 3 2 0 0 0 0
2 1 1 0 0 0 0
23 24 1 0 0 0 0
3 48 1 0 0 0 0
24 25 2 0 0 0 0
18 15 2 0 0 0 0
24 26 1 0 0 0 0
48 47 2 0 0 0 0
26 27 1 0 0 0 0
47 6 1 0 0 0 0
27 28 1 0 0 0 0
7 6 1 6 0 0 0
28 29 1 0 0 0 0
9 8 1 0 0 0 0
29 30 1 0 0 0 0
15 14 1 0 0 0 0
30 31 1 0 0 0 0
41 42 2 0 0 0 0
31 32 1 0 0 0 0
19 23 1 0 0 0 0
32 34 1 0 0 0 0
42 43 1 0 0 0 0
34 35 2 0 0 0 0
14 11 2 0 0 0 0
35 36 1 0 0 0 0
43 44 2 0 0 0 0
36 37 2 0 0 0 0
40 7 1 0 0 0 0
37 38 1 0 0 0 0
44 45 1 0 0 0 0
38 39 2 0 0 0 0
39 34 1 0 0 0 0
11 10 1 0 0 0 0
32 33 2 0 0 0 0
45 46 2 0 0 0 0
19 20 1 6 0 0 0
23 65 1 1 0 0 0
40 81 1 6 0 0 0
14 58 1 0 0 0 0
10 54 1 0 0 0 0
5 53 1 0 0 0 0
4 52 1 0 0 0 0
48 88 1 0 0 0 0
47 87 1 0 0 0 0
42 82 1 0 0 0 0
43 83 1 0 0 0 0
44 84 1 0 0 0 0
45 85 1 0 0 0 0
46 86 1 0 0 0 0
21 63 1 6 0 0 0
22 64 1 0 0 0 0
17 59 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
13 57 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
1 51 1 0 0 0 0
26 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 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
39 80 1 0 0 0 0
20 62 1 0 0 0 0
M END
3D MOL for NP0025241 (desacetylpyramidaglain D)
RDKit 3D
88 93 0 0 0 0 0 0 0 0999 V2000
3.6001 -4.2479 -3.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 -3.1825 -2.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2152 -2.1537 -2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9099 -2.0552 -2.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 -0.9490 -2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6141 0.0950 -1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 1.2930 -1.2528 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6025 2.3518 -0.7624 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0261 3.5799 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 4.5246 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2906 5.7783 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 6.7968 1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2839 6.5467 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 6.0692 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 5.1245 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 5.3361 -1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7231 6.5789 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2845 3.8671 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0518 2.7532 -1.6835 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0086 3.2674 -2.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0619 1.8558 -2.4469 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7002 2.5859 -3.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 1.7832 -0.6226 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7580 0.8492 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 -0.2219 -0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5405 1.2842 -2.1138 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 0.5149 -2.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2698 -0.0230 -4.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1398 -1.0611 -4.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 -2.3652 -3.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7775 -2.4743 -2.1119 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7299 -3.3497 -1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2151 -3.9917 -2.8229 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2035 -3.4886 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 -4.0836 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5913 -4.2572 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 -3.8481 2.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3889 -3.2677 1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 -3.0932 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 0.9035 -0.2151 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0472 0.9206 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7690 -0.1802 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 -0.2245 3.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 0.8343 3.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2264 1.9343 3.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2162 1.9773 2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 -0.0250 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 -1.1329 -1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 -4.7498 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3445 -3.8956 -4.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 -4.9820 -3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 -2.8279 -3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 -0.9443 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 4.2421 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6597 7.4514 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 6.3426 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 5.7315 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4066 7.0549 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7291 6.7168 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2241 7.4125 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7637 6.5608 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 4.0217 -3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6147 1.0950 -3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 2.5695 -3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 2.3387 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3283 2.2013 -2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4739 1.1994 -2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9210 -0.2931 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1710 -0.4639 -4.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9846 0.8171 -4.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2045 -0.6234 -3.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 -1.3010 -5.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5368 -2.4591 -3.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1818 -3.2134 -4.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 -1.8361 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6253 -4.4167 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5711 -4.7125 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2830 -3.9808 3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9539 -2.9475 2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9189 -2.6584 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6562 -0.1430 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 -1.0268 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7647 -1.0888 3.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 0.8032 4.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0145 2.7663 4.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7559 2.8650 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 0.7360 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7363 -1.2014 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
46 41 1 0
40 41 1 0
10 9 2 0
19 21 1 0
7 21 1 0
8 7 1 0
21 22 1 0
18 19 1 0
15 16 1 0
6 5 2 0
16 17 1 0
23 40 1 0
11 12 1 0
5 4 1 0
12 13 1 0
9 18 1 0
3 2 1 0
4 3 2 0
2 1 1 0
23 24 1 0
3 48 1 0
24 25 2 0
18 15 2 0
24 26 1 0
48 47 2 0
26 27 1 0
47 6 1 0
27 28 1 0
7 6 1 6
28 29 1 0
9 8 1 0
29 30 1 0
15 14 1 0
30 31 1 0
41 42 2 0
31 32 1 0
19 23 1 0
32 34 1 0
42 43 1 0
34 35 2 0
14 11 2 0
35 36 1 0
43 44 2 0
36 37 2 0
40 7 1 0
37 38 1 0
44 45 1 0
38 39 2 0
39 34 1 0
11 10 1 0
32 33 2 0
45 46 2 0
19 20 1 6
23 65 1 1
40 81 1 6
14 58 1 0
10 54 1 0
5 53 1 0
4 52 1 0
48 88 1 0
47 87 1 0
42 82 1 0
43 83 1 0
44 84 1 0
45 85 1 0
46 86 1 0
21 63 1 6
22 64 1 0
17 59 1 0
17 60 1 0
17 61 1 0
13 55 1 0
13 56 1 0
13 57 1 0
1 49 1 0
1 50 1 0
1 51 1 0
26 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 0
30 74 1 0
31 75 1 0
35 76 1 0
36 77 1 0
37 78 1 0
38 79 1 0
39 80 1 0
20 62 1 0
M END
3D SDF for NP0025241 (desacetylpyramidaglain D)
Mrv1652306192119253D
88 93 0 0 0 0 999 V2000
3.6001 -4.2479 -3.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 -3.1825 -2.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2152 -2.1537 -2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9099 -2.0552 -2.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 -0.9490 -2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6141 0.0950 -1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 1.2930 -1.2528 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6025 2.3518 -0.7624 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0261 3.5799 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 4.5246 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2906 5.7783 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 6.7968 1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2839 6.5467 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 6.0692 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 5.1245 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 5.3361 -1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7231 6.5789 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2845 3.8671 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0518 2.7532 -1.6835 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0086 3.2674 -2.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0619 1.8558 -2.4469 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7002 2.5859 -3.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 1.7832 -0.6226 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7580 0.8492 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 -0.2219 -0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5405 1.2842 -2.1138 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 0.5149 -2.6854 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2698 -0.0230 -4.0704 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1398 -1.0611 -4.1125 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4649 -2.3652 -3.3829 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7775 -2.4743 -2.1119 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7299 -3.3497 -1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2151 -3.9917 -2.8229 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2035 -3.4886 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 -4.0836 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5913 -4.2572 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 -3.8481 2.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3889 -3.2677 1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 -3.0932 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 0.9035 -0.2151 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0472 0.9206 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7690 -0.1802 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 -0.2245 3.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 0.8343 3.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2264 1.9343 3.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2162 1.9773 2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 -0.0250 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 -1.1329 -1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 -4.7498 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3445 -3.8956 -4.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 -4.9820 -3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 -2.8279 -3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 -0.9443 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 4.2421 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6597 7.4514 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 6.3426 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 5.7315 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4066 7.0549 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7291 6.7168 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2241 7.4125 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7637 6.5608 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 4.0217 -3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6147 1.0950 -3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 2.5695 -3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 2.3387 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3283 2.2013 -2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4739 1.1994 -2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9210 -0.2931 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1710 -0.4639 -4.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9846 0.8171 -4.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2045 -0.6234 -3.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 -1.3010 -5.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5368 -2.4591 -3.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1818 -3.2134 -4.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 -1.8361 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6253 -4.4167 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5711 -4.7125 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2830 -3.9808 3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9539 -2.9475 2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9189 -2.6584 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6562 -0.1430 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 -1.0268 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7647 -1.0888 3.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 0.8032 4.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0145 2.7663 4.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7559 2.8650 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 0.7360 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7363 -1.2014 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
46 41 1 0 0 0 0
40 41 1 0 0 0 0
10 9 2 0 0 0 0
19 21 1 0 0 0 0
7 21 1 0 0 0 0
8 7 1 0 0 0 0
21 22 1 0 0 0 0
18 19 1 0 0 0 0
15 16 1 0 0 0 0
6 5 2 0 0 0 0
16 17 1 0 0 0 0
23 40 1 0 0 0 0
11 12 1 0 0 0 0
5 4 1 0 0 0 0
12 13 1 0 0 0 0
9 18 1 0 0 0 0
3 2 1 0 0 0 0
4 3 2 0 0 0 0
2 1 1 0 0 0 0
23 24 1 0 0 0 0
3 48 1 0 0 0 0
24 25 2 0 0 0 0
18 15 2 0 0 0 0
24 26 1 0 0 0 0
48 47 2 0 0 0 0
26 27 1 0 0 0 0
47 6 1 0 0 0 0
27 28 1 0 0 0 0
7 6 1 6 0 0 0
28 29 1 0 0 0 0
9 8 1 0 0 0 0
29 30 1 0 0 0 0
15 14 1 0 0 0 0
30 31 1 0 0 0 0
41 42 2 0 0 0 0
31 32 1 0 0 0 0
19 23 1 0 0 0 0
32 34 1 0 0 0 0
42 43 1 0 0 0 0
34 35 2 0 0 0 0
14 11 2 0 0 0 0
35 36 1 0 0 0 0
43 44 2 0 0 0 0
36 37 2 0 0 0 0
40 7 1 0 0 0 0
37 38 1 0 0 0 0
44 45 1 0 0 0 0
38 39 2 0 0 0 0
39 34 1 0 0 0 0
11 10 1 0 0 0 0
32 33 2 0 0 0 0
45 46 2 0 0 0 0
19 20 1 6 0 0 0
23 65 1 1 0 0 0
40 81 1 6 0 0 0
14 58 1 0 0 0 0
10 54 1 0 0 0 0
5 53 1 0 0 0 0
4 52 1 0 0 0 0
48 88 1 0 0 0 0
47 87 1 0 0 0 0
42 82 1 0 0 0 0
43 83 1 0 0 0 0
44 84 1 0 0 0 0
45 85 1 0 0 0 0
46 86 1 0 0 0 0
21 63 1 6 0 0 0
22 64 1 0 0 0 0
17 59 1 0 0 0 0
17 60 1 0 0 0 0
17 61 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
13 57 1 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
1 51 1 0 0 0 0
26 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 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
39 80 1 0 0 0 0
20 62 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025241
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])[C@]2(O[H])C3=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C([H])=C3O[C@@]1(C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])[C@@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]2([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-31(24-12-6-4-7-13-24)33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)/t31-,33+,36+,37-,38-/m0/s1
> <INCHI_KEY>
XFSOIGVOVJTBKR-ISCMDCNBSA-N
> <FORMULA>
C38H40N2O8
> <MOLECULAR_WEIGHT>
652.744
> <EXACT_MASS>
652.278466256
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
88
> <JCHEM_AVERAGE_POLARIZABILITY>
68.84549178257166
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-(4-{[(1R,9R,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-trien-11-yl]formamido}butyl)benzamide
> <ALOGPS_LOGP>
4.47
> <JCHEM_LOGP>
3.6182151190000016
> <ALOGPS_LOGS>
-5.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.516661171093244
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.090254911644278
> <JCHEM_PKA_STRONGEST_BASIC>
-0.6862313631804225
> <JCHEM_POLAR_SURFACE_AREA>
135.58
> <JCHEM_REFRACTIVITY>
178.93889999999988
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.24e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[(1R,9R,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-trien-11-yl]formamido}butyl)benzamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025241 (desacetylpyramidaglain D)
RDKit 3D
88 93 0 0 0 0 0 0 0 0999 V2000
3.6001 -4.2479 -3.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0827 -3.1825 -2.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2152 -2.1537 -2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9099 -2.0552 -2.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 -0.9490 -2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6141 0.0950 -1.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 1.2930 -1.2528 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6025 2.3518 -0.7624 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0261 3.5799 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 4.5246 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2906 5.7783 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 6.7968 1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2839 6.5467 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0276 6.0692 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 5.1245 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1303 5.3361 -1.0038 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7231 6.5789 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2845 3.8671 -0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0518 2.7532 -1.6835 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0086 3.2674 -2.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0619 1.8558 -2.4469 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7002 2.5859 -3.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6298 1.7832 -0.6226 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7580 0.8492 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9863 -0.2219 -0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5405 1.2842 -2.1138 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 0.5149 -2.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2698 -0.0230 -4.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1398 -1.0611 -4.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 -2.3652 -3.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7775 -2.4743 -2.1119 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7299 -3.3497 -1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2151 -3.9917 -2.8229 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2035 -3.4886 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0549 -4.0836 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5913 -4.2572 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1317 -3.8481 2.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3889 -3.2677 1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 -3.0932 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 0.9035 -0.2151 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0472 0.9206 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7690 -0.1802 1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 -0.2245 3.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 0.8343 3.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2264 1.9343 3.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2162 1.9773 2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9324 -0.0250 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 -1.1329 -1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 -4.7498 -2.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3445 -3.8956 -4.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4055 -4.9820 -3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 -2.8279 -3.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 -0.9443 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 4.2421 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6597 7.4514 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 6.3426 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3299 5.7315 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4066 7.0549 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7291 6.7168 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2241 7.4125 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7637 6.5608 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5695 4.0217 -3.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6147 1.0950 -3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6316 2.5695 -3.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 2.3387 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3283 2.2013 -2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4739 1.1994 -2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9210 -0.2931 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1710 -0.4639 -4.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9846 0.8171 -4.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2045 -0.6234 -3.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9734 -1.3010 -5.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5368 -2.4591 -3.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1818 -3.2134 -4.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0526 -1.8361 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6253 -4.4167 -1.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5711 -4.7125 1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2830 -3.9808 3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9539 -2.9475 2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9189 -2.6584 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6562 -0.1430 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 -1.0268 1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7647 -1.0888 3.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2805 0.8032 4.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0145 2.7663 4.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7559 2.8650 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3655 0.7360 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7363 -1.2014 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
46 41 1 0
40 41 1 0
10 9 2 0
19 21 1 0
7 21 1 0
8 7 1 0
21 22 1 0
18 19 1 0
15 16 1 0
6 5 2 0
16 17 1 0
23 40 1 0
11 12 1 0
5 4 1 0
12 13 1 0
9 18 1 0
3 2 1 0
4 3 2 0
2 1 1 0
23 24 1 0
3 48 1 0
24 25 2 0
18 15 2 0
24 26 1 0
48 47 2 0
26 27 1 0
47 6 1 0
27 28 1 0
7 6 1 6
28 29 1 0
9 8 1 0
29 30 1 0
15 14 1 0
30 31 1 0
41 42 2 0
31 32 1 0
19 23 1 0
32 34 1 0
42 43 1 0
34 35 2 0
14 11 2 0
35 36 1 0
43 44 2 0
36 37 2 0
40 7 1 0
37 38 1 0
44 45 1 0
38 39 2 0
39 34 1 0
11 10 1 0
32 33 2 0
45 46 2 0
19 20 1 6
23 65 1 1
40 81 1 6
14 58 1 0
10 54 1 0
5 53 1 0
4 52 1 0
48 88 1 0
47 87 1 0
42 82 1 0
43 83 1 0
44 84 1 0
45 85 1 0
46 86 1 0
21 63 1 6
22 64 1 0
17 59 1 0
17 60 1 0
17 61 1 0
13 55 1 0
13 56 1 0
13 57 1 0
1 49 1 0
1 50 1 0
1 51 1 0
26 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 0
30 74 1 0
31 75 1 0
35 76 1 0
36 77 1 0
37 78 1 0
38 79 1 0
39 80 1 0
20 62 1 0
M END
PDB for NP0025241 (desacetylpyramidaglain D)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 3.600 -4.248 -3.356 0.00 0.00 C+0 HETATM 2 O UNK 0 4.083 -3.183 -2.546 0.00 0.00 O+0 HETATM 3 C UNK 0 3.215 -2.154 -2.305 0.00 0.00 C+0 HETATM 4 C UNK 0 1.910 -2.055 -2.776 0.00 0.00 C+0 HETATM 5 C UNK 0 1.119 -0.949 -2.440 0.00 0.00 C+0 HETATM 6 C UNK 0 1.614 0.095 -1.640 0.00 0.00 C+0 HETATM 7 C UNK 0 0.740 1.293 -1.253 0.00 0.00 C+0 HETATM 8 O UNK 0 1.603 2.352 -0.762 0.00 0.00 O+0 HETATM 9 C UNK 0 1.026 3.580 -0.567 0.00 0.00 C+0 HETATM 10 C UNK 0 1.816 4.525 0.087 0.00 0.00 C+0 HETATM 11 C UNK 0 1.291 5.778 0.373 0.00 0.00 C+0 HETATM 12 O UNK 0 1.943 6.797 1.013 0.00 0.00 O+0 HETATM 13 C UNK 0 3.284 6.547 1.418 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.028 6.069 0.007 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.825 5.125 -0.652 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.130 5.336 -1.004 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.723 6.579 -0.647 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.285 3.867 -0.974 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.052 2.753 -1.684 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.009 3.267 -2.608 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.062 1.856 -2.447 0.00 0.00 C+0 HETATM 22 O UNK 0 0.700 2.586 -3.417 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.630 1.783 -0.623 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.758 0.849 -1.083 0.00 0.00 C+0 HETATM 25 O UNK 0 -2.986 -0.222 -0.520 0.00 0.00 O+0 HETATM 26 N UNK 0 -3.541 1.284 -2.114 0.00 0.00 N+0 HETATM 27 C UNK 0 -4.623 0.515 -2.685 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.270 -0.023 -4.070 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.140 -1.061 -4.112 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.465 -2.365 -3.383 0.00 0.00 C+0 HETATM 31 N UNK 0 -2.777 -2.474 -2.112 0.00 0.00 N+0 HETATM 32 C UNK 0 -1.730 -3.350 -1.911 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.215 -3.992 -2.823 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.204 -3.489 -0.519 0.00 0.00 C+0 HETATM 35 C UNK 0 0.055 -4.084 -0.345 0.00 0.00 C+0 HETATM 36 C UNK 0 0.591 -4.257 0.933 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.132 -3.848 2.051 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.389 -3.268 1.892 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.928 -3.093 0.613 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.387 0.904 -0.215 0.00 0.00 C+0 HETATM 41 C UNK 0 0.047 0.921 1.246 0.00 0.00 C+0 HETATM 42 C UNK 0 0.769 -0.180 1.740 0.00 0.00 C+0 HETATM 43 C UNK 0 1.210 -0.225 3.064 0.00 0.00 C+0 HETATM 44 C UNK 0 0.939 0.834 3.922 0.00 0.00 C+0 HETATM 45 C UNK 0 0.226 1.934 3.454 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.216 1.977 2.128 0.00 0.00 C+0 HETATM 47 C UNK 0 2.932 -0.025 -1.170 0.00 0.00 C+0 HETATM 48 C UNK 0 3.720 -1.133 -1.502 0.00 0.00 C+0 HETATM 49 H UNK 0 2.750 -4.750 -2.883 0.00 0.00 H+0 HETATM 50 H UNK 0 3.345 -3.896 -4.361 0.00 0.00 H+0 HETATM 51 H UNK 0 4.406 -4.982 -3.456 0.00 0.00 H+0 HETATM 52 H UNK 0 1.460 -2.828 -3.393 0.00 0.00 H+0 HETATM 53 H UNK 0 0.096 -0.944 -2.812 0.00 0.00 H+0 HETATM 54 H UNK 0 2.823 4.242 0.373 0.00 0.00 H+0 HETATM 55 H UNK 0 3.660 7.451 1.905 0.00 0.00 H+0 HETATM 56 H UNK 0 3.926 6.343 0.554 0.00 0.00 H+0 HETATM 57 H UNK 0 3.330 5.731 2.147 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.407 7.055 0.259 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.729 6.717 0.439 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.224 7.412 -1.152 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.764 6.561 -0.985 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.569 4.022 -3.049 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.615 1.095 -3.006 0.00 0.00 H+0 HETATM 64 H UNK 0 1.632 2.570 -3.124 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.070 2.339 0.212 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.328 2.201 -2.516 0.00 0.00 H+0 HETATM 67 H UNK 0 -5.474 1.199 -2.773 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.921 -0.293 -2.011 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.171 -0.464 -4.514 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.985 0.817 -4.717 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.204 -0.623 -3.748 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.973 -1.301 -5.171 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.537 -2.459 -3.181 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.182 -3.213 -4.016 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.053 -1.836 -1.365 0.00 0.00 H+0 HETATM 76 H UNK 0 0.625 -4.417 -1.208 0.00 0.00 H+0 HETATM 77 H UNK 0 1.571 -4.713 1.051 0.00 0.00 H+0 HETATM 78 H UNK 0 0.283 -3.981 3.047 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.954 -2.947 2.764 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.919 -2.658 0.531 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.656 -0.143 -0.413 0.00 0.00 H+0 HETATM 82 H UNK 0 0.993 -1.027 1.092 0.00 0.00 H+0 HETATM 83 H UNK 0 1.765 -1.089 3.419 0.00 0.00 H+0 HETATM 84 H UNK 0 1.281 0.803 4.953 0.00 0.00 H+0 HETATM 85 H UNK 0 0.015 2.766 4.121 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.756 2.865 1.813 0.00 0.00 H+0 HETATM 87 H UNK 0 3.365 0.736 -0.524 0.00 0.00 H+0 HETATM 88 H UNK 0 4.736 -1.201 -1.121 0.00 0.00 H+0 CONECT 1 2 49 50 51 CONECT 2 3 1 CONECT 3 2 4 48 CONECT 4 5 3 52 CONECT 5 6 4 53 CONECT 6 5 47 7 CONECT 7 21 8 6 40 CONECT 8 7 9 CONECT 9 10 18 8 CONECT 10 9 11 54 CONECT 11 12 14 10 CONECT 12 11 13 CONECT 13 12 55 56 57 CONECT 14 15 11 58 CONECT 15 16 18 14 CONECT 16 15 17 CONECT 17 16 59 60 61 CONECT 18 19 9 15 CONECT 19 21 18 23 20 CONECT 20 19 62 CONECT 21 19 7 22 63 CONECT 22 21 64 CONECT 23 40 24 19 65 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 66 CONECT 27 26 28 67 68 CONECT 28 27 29 69 70 CONECT 29 28 30 71 72 CONECT 30 29 31 73 74 CONECT 31 30 32 75 CONECT 32 31 34 33 CONECT 33 32 CONECT 34 32 35 39 CONECT 35 34 36 76 CONECT 36 35 37 77 CONECT 37 36 38 78 CONECT 38 37 39 79 CONECT 39 38 34 80 CONECT 40 41 23 7 81 CONECT 41 46 40 42 CONECT 42 41 43 82 CONECT 43 42 44 83 CONECT 44 43 45 84 CONECT 45 44 46 85 CONECT 46 41 45 86 CONECT 47 48 6 87 CONECT 48 3 47 88 CONECT 49 1 CONECT 50 1 CONECT 51 1 CONECT 52 4 CONECT 53 5 CONECT 54 10 CONECT 55 13 CONECT 56 13 CONECT 57 13 CONECT 58 14 CONECT 59 17 CONECT 60 17 CONECT 61 17 CONECT 62 20 CONECT 63 21 CONECT 64 22 CONECT 65 23 CONECT 66 26 CONECT 67 27 CONECT 68 27 CONECT 69 28 CONECT 70 28 CONECT 71 29 CONECT 72 29 CONECT 73 30 CONECT 74 30 CONECT 75 31 CONECT 76 35 CONECT 77 36 CONECT 78 37 CONECT 79 38 CONECT 80 39 CONECT 81 40 CONECT 82 42 CONECT 83 43 CONECT 84 44 CONECT 85 45 CONECT 86 46 CONECT 87 47 CONECT 88 48 MASTER 0 0 0 0 0 0 0 0 88 0 186 0 END SMILES for NP0025241 (desacetylpyramidaglain D)[H]O[C@]1([H])[C@]2(O[H])C3=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C([H])=C3O[C@@]1(C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])[C@@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]2([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0025241 (desacetylpyramidaglain D)InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-31(24-12-6-4-7-13-24)33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)/t31-,33+,36+,37-,38-/m0/s1 3D Structure for NP0025241 (desacetylpyramidaglain D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C38H40N2O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 652.7440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 652.27847 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-(4-{[(1R,9R,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-trien-11-yl]formamido}butyl)benzamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-(4-{[(1R,9R,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-trien-11-yl]formamido}butyl)benzamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]1([H])[C@]2(O[H])C3=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C([H])=C3O[C@@]1(C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])[C@@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]2([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-31(24-12-6-4-7-13-24)33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)/t31-,33+,36+,37-,38-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XFSOIGVOVJTBKR-ISCMDCNBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00033769 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28532965 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 65748 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
