Showing NP-Card for pauferrol A (NP0025189)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:22:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:49:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025189 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | pauferrol A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | pauferrol A is found in Caesalpinia ferrea. pauferrol A was first documented in 2007 (Nozaki, H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0025189 (pauferrol A)
Mrv1652306192119223D
91 98 0 0 0 0 999 V2000
4.3818 1.4401 -0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3095 2.0509 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 1.6805 -1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 2.6128 -2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2653 2.1998 -2.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1692 0.8662 -3.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9368 0.4708 -4.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1555 -0.0510 -2.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 0.3577 -2.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1371 -0.5987 -1.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9194 3.1243 0.3673 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5602 2.9359 1.1349 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0216 1.4661 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 0.4969 1.5563 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3944 1.1730 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 2.1716 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 1.9132 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 0.6612 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 -0.3466 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7377 -0.1126 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 -1.1598 0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -1.5996 -0.5356 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8571 -2.2897 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -1.7817 -2.7282 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 -3.6205 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0914 -3.8170 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 -5.0508 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0816 -6.0848 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4608 -7.3060 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4379 -5.9097 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0312 -4.6754 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 -4.5076 -0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9570 -0.9871 -1.1040 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1725 -1.8766 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7868 -2.0336 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8853 -2.8814 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3763 -3.5733 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4498 -4.3920 -0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7865 -3.4331 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6850 -2.5870 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 0.2901 -0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2624 3.5685 2.3696 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7782 3.1363 3.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 3.9221 4.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 3.5717 5.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8508 2.4169 6.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 2.1060 7.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7727 1.6107 5.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 1.9726 4.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6261 3.0678 1.7706 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9260 3.9673 1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9994 3.9533 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1478 4.7321 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2490 5.5447 2.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3466 6.3208 2.6007 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2269 5.5817 3.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 4.7977 3.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 3.6555 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5052 2.9027 -3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 -0.4577 -3.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0922 -1.0807 -3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8855 -0.1484 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9930 4.1308 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 3.6189 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1730 3.1540 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 2.6738 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9756 -0.8706 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 -2.2531 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6949 -3.0027 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7489 -5.1793 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 -7.2819 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0106 -6.7418 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 -5.3332 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8568 -0.7409 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4120 -1.4929 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3578 -2.9969 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7245 -4.7448 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1618 -3.9716 -2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2223 -2.4899 -3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 4.6692 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4606 4.8362 4.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3394 4.2003 6.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7977 1.2795 7.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1493 0.7005 6.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 1.3154 3.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8608 2.0309 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9466 3.3075 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9431 4.6813 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9827 6.1665 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 6.2117 4.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 4.8343 3.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
49 43 1 0 0 0 0
2 3 1 0 0 0 0
46 47 1 0 0 0 0
50 42 1 0 0 0 0
12 13 1 0 0 0 0
3 9 2 0 0 0 0
13 15 1 0 0 0 0
52 53 2 0 0 0 0
13 14 2 0 0 0 0
9 8 1 0 0 0 0
15 16 2 0 0 0 0
42 12 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
8 6 2 0 0 0 0
19 20 2 0 0 0 0
20 15 1 0 0 0 0
19 18 1 0 0 0 0
53 54 1 0 0 0 0
6 5 1 0 0 0 0
12 11 1 0 0 0 0
5 4 2 0 0 0 0
4 3 1 0 0 0 0
18 41 1 0 0 0 0
41 33 1 0 0 0 0
33 22 1 0 0 0 0
22 19 1 0 0 0 0
54 56 2 0 0 0 0
20 21 1 0 0 0 0
9 10 1 0 0 0 0
33 34 1 0 0 0 0
22 23 1 0 0 0 0
6 7 1 0 0 0 0
34 35 2 0 0 0 0
56 57 1 0 0 0 0
35 36 1 0 0 0 0
54 55 1 0 0 0 0
36 37 2 0 0 0 0
57 51 2 0 0 0 0
37 39 1 0 0 0 0
42 43 1 0 0 0 0
39 40 2 0 0 0 0
40 34 1 0 0 0 0
50 51 1 0 0 0 0
37 38 1 0 0 0 0
43 44 2 0 0 0 0
23 25 1 0 0 0 0
11 2 1 0 0 0 0
23 24 2 0 0 0 0
44 45 1 0 0 0 0
25 26 2 0 0 0 0
11 50 1 0 0 0 0
26 27 1 0 0 0 0
45 46 2 0 0 0 0
27 28 2 0 0 0 0
2 1 2 0 0 0 0
28 30 1 0 0 0 0
46 48 1 0 0 0 0
30 31 2 0 0 0 0
31 25 1 0 0 0 0
51 52 1 0 0 0 0
28 29 1 0 0 0 0
48 49 2 0 0 0 0
31 32 1 0 0 0 0
11 63 1 6 0 0 0
50 86 1 1 0 0 0
42 80 1 6 0 0 0
12 64 1 6 0 0 0
52 87 1 0 0 0 0
53 88 1 0 0 0 0
56 90 1 0 0 0 0
57 91 1 0 0 0 0
8 61 1 0 0 0 0
5 59 1 0 0 0 0
4 58 1 0 0 0 0
10 62 1 0 0 0 0
7 60 1 0 0 0 0
55 89 1 0 0 0 0
44 81 1 0 0 0 0
45 82 1 0 0 0 0
48 84 1 0 0 0 0
49 85 1 0 0 0 0
47 83 1 0 0 0 0
16 65 1 0 0 0 0
17 66 1 0 0 0 0
33 74 1 6 0 0 0
22 68 1 1 0 0 0
21 67 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
39 78 1 0 0 0 0
40 79 1 0 0 0 0
38 77 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
30 72 1 0 0 0 0
29 71 1 0 0 0 0
32 73 1 0 0 0 0
M END
3D MOL for NP0025189 (pauferrol A)
RDKit 3D
91 98 0 0 0 0 0 0 0 0999 V2000
4.3818 1.4401 -0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3095 2.0509 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 1.6805 -1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 2.6128 -2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2653 2.1998 -2.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1692 0.8662 -3.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9368 0.4708 -4.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1555 -0.0510 -2.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 0.3577 -2.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1371 -0.5987 -1.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9194 3.1243 0.3673 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5602 2.9359 1.1349 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0216 1.4661 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 0.4969 1.5563 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3944 1.1730 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 2.1716 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 1.9132 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 0.6612 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 -0.3466 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7377 -0.1126 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 -1.1598 0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -1.5996 -0.5356 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8571 -2.2897 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -1.7817 -2.7282 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 -3.6205 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0914 -3.8170 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 -5.0508 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0816 -6.0848 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4608 -7.3060 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4379 -5.9097 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0312 -4.6754 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 -4.5076 -0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9570 -0.9871 -1.1040 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1725 -1.8766 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7868 -2.0336 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8853 -2.8814 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3763 -3.5733 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4498 -4.3920 -0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7865 -3.4331 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6850 -2.5870 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 0.2901 -0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2624 3.5685 2.3696 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7782 3.1363 3.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 3.9221 4.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 3.5717 5.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8508 2.4169 6.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 2.1060 7.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7727 1.6107 5.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 1.9726 4.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6261 3.0678 1.7706 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9260 3.9673 1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9994 3.9533 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1478 4.7321 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2490 5.5447 2.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3466 6.3208 2.6007 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2269 5.5817 3.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 4.7977 3.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 3.6555 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5052 2.9027 -3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 -0.4577 -3.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0922 -1.0807 -3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8855 -0.1484 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9930 4.1308 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 3.6189 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1730 3.1540 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 2.6738 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9756 -0.8706 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 -2.2531 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6949 -3.0027 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7489 -5.1793 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 -7.2819 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0106 -6.7418 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 -5.3332 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8568 -0.7409 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4120 -1.4929 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3578 -2.9969 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7245 -4.7448 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1618 -3.9716 -2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2223 -2.4899 -3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 4.6692 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4606 4.8362 4.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3394 4.2003 6.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7977 1.2795 7.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1493 0.7005 6.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 1.3154 3.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8608 2.0309 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9466 3.3075 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9431 4.6813 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9827 6.1665 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 6.2117 4.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 4.8343 3.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
49 43 1 0
2 3 1 0
46 47 1 0
50 42 1 0
12 13 1 0
3 9 2 0
13 15 1 0
52 53 2 0
13 14 2 0
9 8 1 0
15 16 2 0
42 12 1 0
16 17 1 0
17 18 2 0
8 6 2 0
19 20 2 0
20 15 1 0
19 18 1 0
53 54 1 0
6 5 1 0
12 11 1 0
5 4 2 0
4 3 1 0
18 41 1 0
41 33 1 0
33 22 1 0
22 19 1 0
54 56 2 0
20 21 1 0
9 10 1 0
33 34 1 0
22 23 1 0
6 7 1 0
34 35 2 0
56 57 1 0
35 36 1 0
54 55 1 0
36 37 2 0
57 51 2 0
37 39 1 0
42 43 1 0
39 40 2 0
40 34 1 0
50 51 1 0
37 38 1 0
43 44 2 0
23 25 1 0
11 2 1 0
23 24 2 0
44 45 1 0
25 26 2 0
11 50 1 0
26 27 1 0
45 46 2 0
27 28 2 0
2 1 2 0
28 30 1 0
46 48 1 0
30 31 2 0
31 25 1 0
51 52 1 0
28 29 1 0
48 49 2 0
31 32 1 0
11 63 1 6
50 86 1 1
42 80 1 6
12 64 1 6
52 87 1 0
53 88 1 0
56 90 1 0
57 91 1 0
8 61 1 0
5 59 1 0
4 58 1 0
10 62 1 0
7 60 1 0
55 89 1 0
44 81 1 0
45 82 1 0
48 84 1 0
49 85 1 0
47 83 1 0
16 65 1 0
17 66 1 0
33 74 1 6
22 68 1 1
21 67 1 0
35 75 1 0
36 76 1 0
39 78 1 0
40 79 1 0
38 77 1 0
26 69 1 0
27 70 1 0
30 72 1 0
29 71 1 0
32 73 1 0
M END
3D SDF for NP0025189 (pauferrol A)
Mrv1652306192119223D
91 98 0 0 0 0 999 V2000
4.3818 1.4401 -0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3095 2.0509 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 1.6805 -1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 2.6128 -2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2653 2.1998 -2.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1692 0.8662 -3.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9368 0.4708 -4.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1555 -0.0510 -2.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 0.3577 -2.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1371 -0.5987 -1.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9194 3.1243 0.3673 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5602 2.9359 1.1349 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0216 1.4661 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 0.4969 1.5563 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3944 1.1730 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 2.1716 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 1.9132 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 0.6612 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 -0.3466 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7377 -0.1126 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 -1.1598 0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -1.5996 -0.5356 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8571 -2.2897 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -1.7817 -2.7282 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 -3.6205 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0914 -3.8170 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 -5.0508 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0816 -6.0848 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4608 -7.3060 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4379 -5.9097 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0312 -4.6754 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 -4.5076 -0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9570 -0.9871 -1.1040 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1725 -1.8766 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7868 -2.0336 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8853 -2.8814 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3763 -3.5733 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4498 -4.3920 -0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7865 -3.4331 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6850 -2.5870 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 0.2901 -0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2624 3.5685 2.3696 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7782 3.1363 3.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 3.9221 4.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 3.5717 5.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8508 2.4169 6.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 2.1060 7.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7727 1.6107 5.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 1.9726 4.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6261 3.0678 1.7706 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9260 3.9673 1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9994 3.9533 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1478 4.7321 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2490 5.5447 2.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3466 6.3208 2.6007 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2269 5.5817 3.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 4.7977 3.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 3.6555 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5052 2.9027 -3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 -0.4577 -3.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0922 -1.0807 -3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8855 -0.1484 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9930 4.1308 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 3.6189 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1730 3.1540 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 2.6738 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9756 -0.8706 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 -2.2531 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6949 -3.0027 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7489 -5.1793 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 -7.2819 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0106 -6.7418 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 -5.3332 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8568 -0.7409 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4120 -1.4929 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3578 -2.9969 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7245 -4.7448 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1618 -3.9716 -2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2223 -2.4899 -3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 4.6692 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4606 4.8362 4.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3394 4.2003 6.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7977 1.2795 7.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1493 0.7005 6.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 1.3154 3.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8608 2.0309 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9466 3.3075 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9431 4.6813 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9827 6.1665 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 6.2117 4.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 4.8343 3.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
49 43 1 0 0 0 0
2 3 1 0 0 0 0
46 47 1 0 0 0 0
50 42 1 0 0 0 0
12 13 1 0 0 0 0
3 9 2 0 0 0 0
13 15 1 0 0 0 0
52 53 2 0 0 0 0
13 14 2 0 0 0 0
9 8 1 0 0 0 0
15 16 2 0 0 0 0
42 12 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
8 6 2 0 0 0 0
19 20 2 0 0 0 0
20 15 1 0 0 0 0
19 18 1 0 0 0 0
53 54 1 0 0 0 0
6 5 1 0 0 0 0
12 11 1 0 0 0 0
5 4 2 0 0 0 0
4 3 1 0 0 0 0
18 41 1 0 0 0 0
41 33 1 0 0 0 0
33 22 1 0 0 0 0
22 19 1 0 0 0 0
54 56 2 0 0 0 0
20 21 1 0 0 0 0
9 10 1 0 0 0 0
33 34 1 0 0 0 0
22 23 1 0 0 0 0
6 7 1 0 0 0 0
34 35 2 0 0 0 0
56 57 1 0 0 0 0
35 36 1 0 0 0 0
54 55 1 0 0 0 0
36 37 2 0 0 0 0
57 51 2 0 0 0 0
37 39 1 0 0 0 0
42 43 1 0 0 0 0
39 40 2 0 0 0 0
40 34 1 0 0 0 0
50 51 1 0 0 0 0
37 38 1 0 0 0 0
43 44 2 0 0 0 0
23 25 1 0 0 0 0
11 2 1 0 0 0 0
23 24 2 0 0 0 0
44 45 1 0 0 0 0
25 26 2 0 0 0 0
11 50 1 0 0 0 0
26 27 1 0 0 0 0
45 46 2 0 0 0 0
27 28 2 0 0 0 0
2 1 2 0 0 0 0
28 30 1 0 0 0 0
46 48 1 0 0 0 0
30 31 2 0 0 0 0
31 25 1 0 0 0 0
51 52 1 0 0 0 0
28 29 1 0 0 0 0
48 49 2 0 0 0 0
31 32 1 0 0 0 0
11 63 1 6 0 0 0
50 86 1 1 0 0 0
42 80 1 6 0 0 0
12 64 1 6 0 0 0
52 87 1 0 0 0 0
53 88 1 0 0 0 0
56 90 1 0 0 0 0
57 91 1 0 0 0 0
8 61 1 0 0 0 0
5 59 1 0 0 0 0
4 58 1 0 0 0 0
10 62 1 0 0 0 0
7 60 1 0 0 0 0
55 89 1 0 0 0 0
44 81 1 0 0 0 0
45 82 1 0 0 0 0
48 84 1 0 0 0 0
49 85 1 0 0 0 0
47 83 1 0 0 0 0
16 65 1 0 0 0 0
17 66 1 0 0 0 0
33 74 1 6 0 0 0
22 68 1 1 0 0 0
21 67 1 0 0 0 0
35 75 1 0 0 0 0
36 76 1 0 0 0 0
39 78 1 0 0 0 0
40 79 1 0 0 0 0
38 77 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
30 72 1 0 0 0 0
29 71 1 0 0 0 0
32 73 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025189
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])[C@]([H])(C(=O)C2=C([H])C([H])=C3O[C@]([H])(C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@@]([H])(C(=O)C4=C([H])C([H])=C(O[H])C([H])=C4O[H])C3=C2O[H])[C@]([H])(C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2[H])[C@@]1([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C45H34O12/c46-24-7-1-21(2-8-24)35-36(22-3-9-25(47)10-4-22)39(38(35)41(53)29-15-13-27(49)19-32(29)51)44(56)31-17-18-34-37(43(31)55)40(42(54)30-16-14-28(50)20-33(30)52)45(57-34)23-5-11-26(48)12-6-23/h1-20,35-36,38-40,45-52,55H/t35-,36-,38+,39-,40+,45+/m0/s1
> <INCHI_KEY>
LAVPESZIJIZDAO-KTJFBMFJSA-N
> <FORMULA>
C45H34O12
> <MOLECULAR_WEIGHT>
766.755
> <EXACT_MASS>
766.205026535
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
91
> <JCHEM_AVERAGE_POLARIZABILITY>
79.5545573635836
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[(1R,2S,3S,4S)-2-[(2S,3S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbonyl]-3,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]benzene-1,3-diol
> <ALOGPS_LOGP>
5.70
> <JCHEM_LOGP>
8.894713799666667
> <ALOGPS_LOGS>
-5.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.982381484646052
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.416624413620844
> <JCHEM_PKA_STRONGEST_BASIC>
-4.91067795331998
> <JCHEM_POLAR_SURFACE_AREA>
222.27999999999994
> <JCHEM_REFRACTIVITY>
207.6109999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.56e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,2S,3S,4S)-2-[(2S,3S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbonyl]-3,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]benzene-1,3-diol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025189 (pauferrol A)
RDKit 3D
91 98 0 0 0 0 0 0 0 0999 V2000
4.3818 1.4401 -0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3095 2.0509 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2876 1.6805 -1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 2.6128 -2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2653 2.1998 -2.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1692 0.8662 -3.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9368 0.4708 -4.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1555 -0.0510 -2.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 0.3577 -2.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1371 -0.5987 -1.8300 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9194 3.1243 0.3673 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5602 2.9359 1.1349 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0216 1.4661 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7313 0.4969 1.5563 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3944 1.1730 0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 2.1716 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 1.9132 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 0.6612 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 -0.3466 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7377 -0.1126 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 -1.1598 0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6577 -1.5996 -0.5356 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8571 -2.2897 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -1.7817 -2.7282 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2695 -3.6205 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0914 -3.8170 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6901 -5.0508 -1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0816 -6.0848 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4608 -7.3060 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4379 -5.9097 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0312 -4.6754 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 -4.5076 -0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9570 -0.9871 -1.1040 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1725 -1.8766 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7868 -2.0336 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8853 -2.8814 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3763 -3.5733 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4498 -4.3920 -0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7865 -3.4331 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6850 -2.5870 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 0.2901 -0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2624 3.5685 2.3696 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7782 3.1363 3.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 3.9221 4.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 3.5717 5.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8508 2.4169 6.4007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 2.1060 7.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7727 1.6107 5.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 1.9726 4.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6261 3.0678 1.7706 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9260 3.9673 1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9994 3.9533 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1478 4.7321 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2490 5.5447 2.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3466 6.3208 2.6007 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2269 5.5817 3.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0849 4.7977 3.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 3.6555 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5052 2.9027 -3.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 -0.4577 -3.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0922 -1.0807 -3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8855 -0.1484 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9930 4.1308 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 3.6189 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1730 3.1540 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 2.6738 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9756 -0.8706 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 -2.2531 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6949 -3.0027 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7489 -5.1793 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 -7.2819 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0106 -6.7418 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7548 -5.3332 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8568 -0.7409 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4120 -1.4929 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3578 -2.9969 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7245 -4.7448 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1618 -3.9716 -2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2223 -2.4899 -3.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 4.6692 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4606 4.8362 4.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3394 4.2003 6.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7977 1.2795 7.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1493 0.7005 6.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 1.3154 3.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8608 2.0309 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9466 3.3075 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9431 4.6813 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9827 6.1665 1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3163 6.2117 4.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 4.8343 3.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
49 43 1 0
2 3 1 0
46 47 1 0
50 42 1 0
12 13 1 0
3 9 2 0
13 15 1 0
52 53 2 0
13 14 2 0
9 8 1 0
15 16 2 0
42 12 1 0
16 17 1 0
17 18 2 0
8 6 2 0
19 20 2 0
20 15 1 0
19 18 1 0
53 54 1 0
6 5 1 0
12 11 1 0
5 4 2 0
4 3 1 0
18 41 1 0
41 33 1 0
33 22 1 0
22 19 1 0
54 56 2 0
20 21 1 0
9 10 1 0
33 34 1 0
22 23 1 0
6 7 1 0
34 35 2 0
56 57 1 0
35 36 1 0
54 55 1 0
36 37 2 0
57 51 2 0
37 39 1 0
42 43 1 0
39 40 2 0
40 34 1 0
50 51 1 0
37 38 1 0
43 44 2 0
23 25 1 0
11 2 1 0
23 24 2 0
44 45 1 0
25 26 2 0
11 50 1 0
26 27 1 0
45 46 2 0
27 28 2 0
2 1 2 0
28 30 1 0
46 48 1 0
30 31 2 0
31 25 1 0
51 52 1 0
28 29 1 0
48 49 2 0
31 32 1 0
11 63 1 6
50 86 1 1
42 80 1 6
12 64 1 6
52 87 1 0
53 88 1 0
56 90 1 0
57 91 1 0
8 61 1 0
5 59 1 0
4 58 1 0
10 62 1 0
7 60 1 0
55 89 1 0
44 81 1 0
45 82 1 0
48 84 1 0
49 85 1 0
47 83 1 0
16 65 1 0
17 66 1 0
33 74 1 6
22 68 1 1
21 67 1 0
35 75 1 0
36 76 1 0
39 78 1 0
40 79 1 0
38 77 1 0
26 69 1 0
27 70 1 0
30 72 1 0
29 71 1 0
32 73 1 0
M END
PDB for NP0025189 (pauferrol A)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 O UNK 0 4.382 1.440 -0.728 0.00 0.00 O+0 HETATM 2 C UNK 0 3.309 2.051 -0.693 0.00 0.00 C+0 HETATM 3 C UNK 0 2.288 1.681 -1.709 0.00 0.00 C+0 HETATM 4 C UNK 0 1.329 2.613 -2.131 0.00 0.00 C+0 HETATM 5 C UNK 0 0.265 2.200 -2.935 0.00 0.00 C+0 HETATM 6 C UNK 0 0.169 0.866 -3.312 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.937 0.471 -4.003 0.00 0.00 O+0 HETATM 8 C UNK 0 1.155 -0.051 -2.968 0.00 0.00 C+0 HETATM 9 C UNK 0 2.217 0.358 -2.168 0.00 0.00 C+0 HETATM 10 O UNK 0 3.137 -0.599 -1.830 0.00 0.00 O+0 HETATM 11 C UNK 0 2.919 3.124 0.367 0.00 0.00 C+0 HETATM 12 C UNK 0 1.560 2.936 1.135 0.00 0.00 C+0 HETATM 13 C UNK 0 1.022 1.466 1.260 0.00 0.00 C+0 HETATM 14 O UNK 0 1.731 0.497 1.556 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.394 1.173 0.894 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.385 2.172 0.970 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.688 1.913 0.531 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.969 0.661 0.024 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.022 -0.347 -0.025 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.738 -0.113 0.431 0.00 0.00 C+0 HETATM 21 O UNK 0 0.139 -1.160 0.402 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.658 -1.600 -0.536 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.857 -2.290 -1.627 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.627 -1.782 -2.728 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.270 -3.620 -1.330 0.00 0.00 C+0 HETATM 26 C UNK 0 0.091 -3.817 -1.599 0.00 0.00 C+0 HETATM 27 C UNK 0 0.690 -5.051 -1.337 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.082 -6.085 -0.816 0.00 0.00 C+0 HETATM 29 O UNK 0 0.461 -7.306 -0.545 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.438 -5.910 -0.558 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.031 -4.675 -0.820 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.367 -4.508 -0.602 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.957 -0.987 -1.104 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.173 -1.877 -0.930 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.787 -2.034 0.323 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.885 -2.881 0.473 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.376 -3.573 -0.627 0.00 0.00 C+0 HETATM 38 O UNK 0 -8.450 -4.392 -0.436 0.00 0.00 O+0 HETATM 39 C UNK 0 -6.787 -3.433 -1.879 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.685 -2.587 -2.028 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.202 0.290 -0.441 0.00 0.00 O+0 HETATM 42 C UNK 0 2.262 3.568 2.370 0.00 0.00 C+0 HETATM 43 C UNK 0 1.778 3.136 3.821 0.00 0.00 C+0 HETATM 44 C UNK 0 0.841 3.922 4.525 0.00 0.00 C+0 HETATM 45 C UNK 0 0.381 3.572 5.798 0.00 0.00 C+0 HETATM 46 C UNK 0 0.851 2.417 6.401 0.00 0.00 C+0 HETATM 47 O UNK 0 0.379 2.106 7.640 0.00 0.00 O+0 HETATM 48 C UNK 0 1.773 1.611 5.751 0.00 0.00 C+0 HETATM 49 C UNK 0 2.227 1.973 4.477 0.00 0.00 C+0 HETATM 50 C UNK 0 3.626 3.068 1.771 0.00 0.00 C+0 HETATM 51 C UNK 0 4.926 3.967 1.994 0.00 0.00 C+0 HETATM 52 C UNK 0 5.999 3.953 1.079 0.00 0.00 C+0 HETATM 53 C UNK 0 7.148 4.732 1.260 0.00 0.00 C+0 HETATM 54 C UNK 0 7.249 5.545 2.379 0.00 0.00 C+0 HETATM 55 O UNK 0 8.347 6.321 2.601 0.00 0.00 O+0 HETATM 56 C UNK 0 6.227 5.582 3.314 0.00 0.00 C+0 HETATM 57 C UNK 0 5.085 4.798 3.123 0.00 0.00 C+0 HETATM 58 H UNK 0 1.377 3.656 -1.832 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.505 2.903 -3.241 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.131 -0.458 -3.733 0.00 0.00 H+0 HETATM 61 H UNK 0 1.092 -1.081 -3.302 0.00 0.00 H+0 HETATM 62 H UNK 0 3.886 -0.148 -1.377 0.00 0.00 H+0 HETATM 63 H UNK 0 2.993 4.131 -0.075 0.00 0.00 H+0 HETATM 64 H UNK 0 0.810 3.619 0.719 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.173 3.154 1.381 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.460 2.674 0.581 0.00 0.00 H+0 HETATM 67 H UNK 0 0.976 -0.871 0.832 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.844 -2.253 0.322 0.00 0.00 H+0 HETATM 69 H UNK 0 0.695 -3.003 -1.991 0.00 0.00 H+0 HETATM 70 H UNK 0 1.749 -5.179 -1.540 0.00 0.00 H+0 HETATM 71 H UNK 0 1.408 -7.282 -0.761 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.011 -6.742 -0.160 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.755 -5.333 -0.263 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.857 -0.741 -2.171 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.412 -1.493 1.190 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.358 -2.997 1.444 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.725 -4.745 -1.298 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.162 -3.972 -2.743 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.222 -2.490 -3.009 0.00 0.00 H+0 HETATM 80 H UNK 0 2.203 4.669 2.297 0.00 0.00 H+0 HETATM 81 H UNK 0 0.461 4.836 4.072 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.339 4.200 6.313 0.00 0.00 H+0 HETATM 83 H UNK 0 0.798 1.280 7.931 0.00 0.00 H+0 HETATM 84 H UNK 0 2.149 0.701 6.207 0.00 0.00 H+0 HETATM 85 H UNK 0 2.943 1.315 3.985 0.00 0.00 H+0 HETATM 86 H UNK 0 3.861 2.031 2.052 0.00 0.00 H+0 HETATM 87 H UNK 0 5.947 3.308 0.203 0.00 0.00 H+0 HETATM 88 H UNK 0 7.943 4.681 0.523 0.00 0.00 H+0 HETATM 89 H UNK 0 8.983 6.167 1.883 0.00 0.00 H+0 HETATM 90 H UNK 0 6.316 6.212 4.194 0.00 0.00 H+0 HETATM 91 H UNK 0 4.306 4.834 3.882 0.00 0.00 H+0 CONECT 1 2 CONECT 2 3 11 1 CONECT 3 2 9 4 CONECT 4 5 3 58 CONECT 5 6 4 59 CONECT 6 8 5 7 CONECT 7 6 60 CONECT 8 9 6 61 CONECT 9 3 8 10 CONECT 10 9 62 CONECT 11 12 2 50 63 CONECT 12 13 42 11 64 CONECT 13 12 15 14 CONECT 14 13 CONECT 15 13 16 20 CONECT 16 15 17 65 CONECT 17 16 18 66 CONECT 18 17 19 41 CONECT 19 20 18 22 CONECT 20 19 15 21 CONECT 21 20 67 CONECT 22 33 19 23 68 CONECT 23 22 25 24 CONECT 24 23 CONECT 25 23 26 31 CONECT 26 25 27 69 CONECT 27 26 28 70 CONECT 28 27 30 29 CONECT 29 28 71 CONECT 30 28 31 72 CONECT 31 30 25 32 CONECT 32 31 73 CONECT 33 41 22 34 74 CONECT 34 33 35 40 CONECT 35 34 36 75 CONECT 36 35 37 76 CONECT 37 36 39 38 CONECT 38 37 77 CONECT 39 37 40 78 CONECT 40 39 34 79 CONECT 41 18 33 CONECT 42 50 12 43 80 CONECT 43 49 42 44 CONECT 44 43 45 81 CONECT 45 44 46 82 CONECT 46 47 45 48 CONECT 47 46 83 CONECT 48 46 49 84 CONECT 49 43 48 85 CONECT 50 42 51 11 86 CONECT 51 57 50 52 CONECT 52 53 51 87 CONECT 53 52 54 88 CONECT 54 53 56 55 CONECT 55 54 89 CONECT 56 54 57 90 CONECT 57 56 51 91 CONECT 58 4 CONECT 59 5 CONECT 60 7 CONECT 61 8 CONECT 62 10 CONECT 63 11 CONECT 64 12 CONECT 65 16 CONECT 66 17 CONECT 67 21 CONECT 68 22 CONECT 69 26 CONECT 70 27 CONECT 71 29 CONECT 72 30 CONECT 73 32 CONECT 74 33 CONECT 75 35 CONECT 76 36 CONECT 77 38 CONECT 78 39 CONECT 79 40 CONECT 80 42 CONECT 81 44 CONECT 82 45 CONECT 83 47 CONECT 84 48 CONECT 85 49 CONECT 86 50 CONECT 87 52 CONECT 88 53 CONECT 89 55 CONECT 90 56 CONECT 91 57 MASTER 0 0 0 0 0 0 0 0 91 0 196 0 END SMILES for NP0025189 (pauferrol A)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])[C@]([H])(C(=O)C2=C([H])C([H])=C3O[C@]([H])(C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@@]([H])(C(=O)C4=C([H])C([H])=C(O[H])C([H])=C4O[H])C3=C2O[H])[C@]([H])(C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2[H])[C@@]1([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] INCHI for NP0025189 (pauferrol A)InChI=1S/C45H34O12/c46-24-7-1-21(2-8-24)35-36(22-3-9-25(47)10-4-22)39(38(35)41(53)29-15-13-27(49)19-32(29)51)44(56)31-17-18-34-37(43(31)55)40(42(54)30-16-14-28(50)20-33(30)52)45(57-34)23-5-11-26(48)12-6-23/h1-20,35-36,38-40,45-52,55H/t35-,36-,38+,39-,40+,45+/m0/s1 3D Structure for NP0025189 (pauferrol A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C45H34O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 766.7550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 766.20503 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-[(1R,2S,3S,4S)-2-[(2S,3S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbonyl]-3,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]benzene-1,3-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-[(1R,2S,3S,4S)-2-[(2S,3S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbonyl]-3,4-bis(4-hydroxyphenyl)cyclobutanecarbonyl]benzene-1,3-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@]1([H])[C@]([H])(C(=O)C2=C([H])C([H])=C3O[C@]([H])(C4=C([H])C([H])=C(O[H])C([H])=C4[H])[C@@]([H])(C(=O)C4=C([H])C([H])=C(O[H])C([H])=C4O[H])C3=C2O[H])[C@]([H])(C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2[H])[C@@]1([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H34O12/c46-24-7-1-21(2-8-24)35-36(22-3-9-25(47)10-4-22)39(38(35)41(53)29-15-13-27(49)19-32(29)51)44(56)31-17-18-34-37(43(31)55)40(42(54)30-16-14-28(50)20-33(30)52)45(57-34)23-5-11-26(48)12-6-23/h1-20,35-36,38-40,45-52,55H/t35-,36-,38+,39-,40+,45+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LAVPESZIJIZDAO-KTJFBMFJSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
