Showing NP-Card for (8alpha)-8-(Acetyloxy)-8-deoxo-4-deoxyevonimine (NP0059556)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 04:47:02 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 04:47:03 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0059556 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (8alpha)-8-(Acetyloxy)-8-deoxo-4-deoxyevonimine | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (8alpha)-8-(Acetyloxy)-8-deoxo-4-deoxyevonimine is found in Euonymus alatus . | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0059556 ((8alpha)-8-(Acetyloxy)-8-deoxo-4-deoxyevonimine)
Mrv1652304282206472D
56 60 0 0 1 0 999 V2000
0.8104 -0.0132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0187 0.1440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1083 0.9345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3829 1.6093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2295 1.5145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4508 0.6401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3192 0.4520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8883 1.0681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6280 1.8608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2478 2.6184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3725 2.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9111 3.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0312 3.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8669 2.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4039 2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1397 2.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1953 0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7270 -0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0142 -0.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 -0.6653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3084 -0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4227 -0.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7108 0.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6075 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7566 0.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8038 0.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2425 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 1.6499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5271 1.3655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2783 1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4437 0.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6006 2.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8886 1.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7216 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0062 -0.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4902 0.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5638 -0.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0259 -1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8567 -2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1988 -2.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9556 -0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 -0.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5772 -1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3721 -1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5546 -1.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2428 2.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 0.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 0.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1558 1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 -1.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 -1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 -2.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0136 -2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 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
1 6 1 0 0 0 0
6 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
10 11 1 0 0 0 0
5 11 1 1 0 0 0
10 12 1 6 0 0 0
10 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
3 24 1 1 0 0 0
21 25 1 6 0 0 0
18 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
17 29 1 0 0 0 0
9 30 1 0 0 0 0
5 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
8 35 1 6 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
7 39 1 1 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
6 43 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
4 48 1 1 0 0 0
2 49 1 6 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
1 53 1 6 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
M END
3D MOL for NP0059556 ((8alpha)-8-(Acetyloxy)-8-deoxo-4-deoxyevonimine)
RDKit 3D
103107 0 0 0 0 0 0 0 0999 V2000
1.4200 2.0699 3.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5182 0.9581 3.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1833 0.0443 4.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0172 0.9144 1.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8401 -0.0779 1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3019 0.0630 0.0312 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1866 -1.1557 -0.1864 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8693 -1.4776 1.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2164 -1.7439 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9512 -2.0693 2.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8870 -1.7190 0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2785 -2.4022 -0.3751 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1111 -3.5112 -0.6338 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2775 -4.5417 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1448 -5.7198 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6478 -4.4625 1.3164 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1812 -2.2015 -1.3294 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4761 -0.9393 -2.1220 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6464 -0.8950 -2.7867 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7891 -0.7333 -4.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0960 -0.6859 -4.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7561 -0.6185 -4.8567 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2428 0.0760 -1.0045 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9520 -0.3674 -0.4943 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1345 -1.7128 -0.7733 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1553 -1.9121 -1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 -2.5169 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0672 -2.7317 0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0948 -2.9729 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6263 -4.1605 1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7377 -2.0527 1.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6187 -2.5428 2.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2666 -1.7446 3.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0672 -0.3961 3.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2302 0.0912 2.8938 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5755 -0.6829 1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6828 0.0593 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1245 1.4861 0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4216 2.0380 -0.4448 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4231 2.8070 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3042 2.9620 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7700 4.1030 0.2906 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0612 2.5697 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1118 2.5426 -0.8295 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3536 2.5696 0.0447 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1621 3.7270 -0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3360 4.7674 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1757 5.9569 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7421 4.7169 1.7724 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1903 1.3099 -0.0371 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1830 1.2940 -0.9670 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 1.3247 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 1.3046 -1.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8093 1.3741 0.4139 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1821 1.3685 -1.7773 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8506 1.4805 -2.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4552 2.8237 2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0711 2.5677 4.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 1.7133 3.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 -1.0407 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7636 0.0721 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9380 -1.0984 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8675 -1.4296 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3161 -3.1200 2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3621 -1.9280 3.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8503 -2.5841 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7534 -6.5711 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1839 -5.4493 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1316 -6.0256 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0488 -3.0591 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3609 -0.7974 -2.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2049 -1.6789 -5.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9414 -0.4545 -4.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0051 0.0634 -5.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 -2.7895 -1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 -1.0719 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6776 -2.2481 -2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5648 -2.0845 1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1261 -3.4747 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8032 -3.6280 2.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9253 -2.1789 4.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5564 0.2895 4.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7131 -0.4727 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6581 0.1587 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9647 2.1422 1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2039 1.4537 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1336 1.1754 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7499 3.7355 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8945 3.0559 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2408 2.1080 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2775 3.4347 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9554 2.7602 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5572 5.9511 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9863 5.9921 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5618 6.8713 0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7473 1.3035 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1726 1.0818 -2.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3958 0.6301 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9945 2.3425 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1673 1.3897 -2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6440 0.7422 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4411 1.6181 -3.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 2.4777 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
56 55 1 0
55 44 1 0
44 43 1 0
43 41 1 0
41 42 2 0
41 39 1 0
39 40 1 0
39 38 1 0
38 37 1 0
37 36 1 0
36 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
31 29 1 0
29 30 2 0
29 28 1 0
28 27 1 0
27 25 1 0
25 26 1 6
25 24 1 0
23 24 1 1
23 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 2 0
18 17 1 0
17 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 2 0
12 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 6 1 0
6 5 1 1
5 4 1 0
4 2 1 0
2 1 1 0
2 3 2 0
6 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 2 0
50 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 2 0
23 55 1 0
6 23 1 0
45 44 1 0
35 36 1 0
17 25 1 0
56101 1 0
56102 1 0
56103 1 0
55100 1 6
44 91 1 6
39 87 1 6
40 88 1 0
40 89 1 0
40 90 1 0
38 85 1 0
38 86 1 0
37 83 1 0
37 84 1 0
32 80 1 0
33 81 1 0
34 82 1 0
27 78 1 0
27 79 1 0
26 75 1 0
26 76 1 0
26 77 1 0
18 71 1 6
21 72 1 0
21 73 1 0
21 74 1 0
17 70 1 6
12 66 1 1
15 67 1 0
15 68 1 0
15 69 1 0
7 62 1 6
10 63 1 0
10 64 1 0
10 65 1 0
5 60 1 0
5 61 1 0
1 57 1 0
1 58 1 0
1 59 1 0
50 96 1 1
53 97 1 0
53 98 1 0
53 99 1 0
45 92 1 1
48 93 1 0
48 94 1 0
48 95 1 0
M END
3D SDF for NP0059556 ((8alpha)-8-(Acetyloxy)-8-deoxo-4-deoxyevonimine)
Mrv1652304282206472D
56 60 0 0 1 0 999 V2000
0.8104 -0.0132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0187 0.1440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1083 0.9345 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3829 1.6093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2295 1.5145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4508 0.6401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3192 0.4520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8883 1.0681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6280 1.8608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2478 2.6184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3725 2.4107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9111 3.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0312 3.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8669 2.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4039 2.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1397 2.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1953 0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7270 -0.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0142 -0.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1369 -0.6653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3084 -0.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4227 -0.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7108 0.5328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6075 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7566 0.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5609 0.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8038 0.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2425 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9109 1.6499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5271 1.3655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2783 1.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4437 0.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6006 2.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8886 1.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7216 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0062 -0.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4902 0.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5638 -0.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0259 -1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8567 -2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1988 -2.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9556 -0.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8441 -0.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5772 -1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3721 -1.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5546 -1.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2428 2.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 0.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7470 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 0.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1558 1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 -1.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1920 -1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1479 -2.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0136 -2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 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
1 6 1 0 0 0 0
6 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
10 11 1 0 0 0 0
5 11 1 1 0 0 0
10 12 1 6 0 0 0
10 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
3 24 1 1 0 0 0
21 25 1 6 0 0 0
18 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
17 29 1 0 0 0 0
9 30 1 0 0 0 0
5 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
8 35 1 6 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
7 39 1 1 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
6 43 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
4 48 1 1 0 0 0
2 49 1 6 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
50 52 1 0 0 0 0
1 53 1 6 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
M END
> <DATABASE_ID>
NP0059556
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1[C@@H]2OC(=O)[C@@H](C)CCC3=C(C=CC=N3)C(=O)OC[C@]3(C)O[C@]11[C@H](OC(C)=O)[C@@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C38H47NO17/c1-17-12-13-26-25(11-10-14-39-26)35(47)49-15-36(9)27-29(50-20(4)41)32(53-23(7)44)37(16-48-19(3)40)33(54-24(8)45)30(51-21(5)42)28(55-34(17)46)18(2)38(37,56-36)31(27)52-22(6)43/h10-11,14,17-18,27-33H,12-13,15-16H2,1-9H3/t17-,18+,27-,28-,29-,30+,31?,32+,33+,36-,37+,38-/m0/s1
> <INCHI_KEY>
SGYXRITWGDMMSS-URZTZBSISA-N
> <FORMULA>
C38H47NO17
> <MOLECULAR_WEIGHT>
789.784
> <EXACT_MASS>
789.284399057
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
103
> <JCHEM_AVERAGE_POLARIZABILITY>
76.37945217103433
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1R,3R,15S,18S,19R,20S,21R,22S,23S,24S,25R,26R)-19,20,22,23,25-pentakis(acetyloxy)-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
> <ALOGPS_LOGP>
2.63
> <JCHEM_LOGP>
0.5476450536666636
> <ALOGPS_LOGS>
-4.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
2.7173916856404374
> <JCHEM_POLAR_SURFACE_AREA>
232.51999999999995
> <JCHEM_REFRACTIVITY>
181.50420000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.65e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3R,15S,18S,19R,20S,21R,22S,23S,24S,25R,26R)-19,20,22,23,25-pentakis(acetyloxy)-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0059556 ((8alpha)-8-(Acetyloxy)-8-deoxo-4-deoxyevonimine)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 1.513 -0.025 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.035 0.269 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.202 1.744 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.715 3.004 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.295 2.827 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.708 1.195 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.329 0.844 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.392 1.994 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.906 3.474 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.196 4.888 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 2.562 4.500 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 3.567 6.404 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.658 5.654 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 7.218 5.485 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 8.221 4.230 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 9.594 5.226 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 8.285 2.631 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 7.831 1.159 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.957 -0.272 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 5.626 -1.182 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 3.989 -1.242 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.442 -0.269 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 0.789 -0.858 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 1.327 0.995 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 3.001 -2.738 0.000 0.00 0.00 C+0 HETATM 26 N UNK 0 8.879 0.031 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 10.380 0.374 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 10.834 1.846 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 9.786 2.974 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 3.567 3.080 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 4.717 2.549 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 6.119 3.205 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 6.428 1.602 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 6.721 4.664 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 7.259 2.080 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 8.814 1.009 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 9.345 -0.816 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 10.248 1.289 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 4.786 -1.686 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 5.648 -3.682 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 7.199 -4.679 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 5.971 -5.480 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 3.650 -0.147 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 5.309 -0.467 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 6.678 -1.935 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 8.161 -2.925 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 6.635 -3.563 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -0.453 4.140 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.704 0.381 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -3.261 0.954 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.657 0.157 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -4.024 2.350 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 0.814 -1.937 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -0.358 -3.266 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -0.276 -4.899 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -1.892 -3.786 0.000 0.00 0.00 C+0 CONECT 1 2 6 53 CONECT 2 1 3 49 CONECT 3 2 4 24 CONECT 4 3 5 48 CONECT 5 4 6 11 30 CONECT 6 5 1 7 43 CONECT 7 6 8 39 CONECT 8 7 9 35 CONECT 9 8 10 30 CONECT 10 9 11 12 13 CONECT 11 10 5 CONECT 12 10 CONECT 13 10 14 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 29 CONECT 18 17 19 26 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 25 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 3 CONECT 25 21 CONECT 26 18 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 17 CONECT 30 9 5 31 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 CONECT 35 8 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 CONECT 39 7 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 CONECT 43 6 44 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 CONECT 48 4 CONECT 49 2 50 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 CONECT 53 1 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 MASTER 0 0 0 0 0 0 0 0 56 0 120 0 END SMILES for NP0059556 ((8alpha)-8-(Acetyloxy)-8-deoxo-4-deoxyevonimine)C[C@@H]1[C@@H]2OC(=O)[C@@H](C)CCC3=C(C=CC=N3)C(=O)OC[C@]3(C)O[C@]11[C@H](OC(C)=O)[C@@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O INCHI for NP0059556 ((8alpha)-8-(Acetyloxy)-8-deoxo-4-deoxyevonimine)InChI=1S/C38H47NO17/c1-17-12-13-26-25(11-10-14-39-26)35(47)49-15-36(9)27-29(50-20(4)41)32(53-23(7)44)37(16-48-19(3)40)33(54-24(8)45)30(51-21(5)42)28(55-34(17)46)18(2)38(37,56-36)31(27)52-22(6)43/h10-11,14,17-18,27-33H,12-13,15-16H2,1-9H3/t17-,18+,27-,28-,29-,30+,31?,32+,33+,36-,37+,38-/m0/s1 3D Structure for NP0059556 ((8alpha)-8-(Acetyloxy)-8-deoxo-4-deoxyevonimine) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C38H47NO17 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 789.7840 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 789.28440 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(1R,3R,15S,18S,19R,20S,21R,22S,23S,24S,25R,26R)-19,20,22,23,25-pentakis(acetyloxy)-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-21-yl]methyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1R,3R,15S,18S,19R,20S,21R,22S,23S,24S,25R,26R)-19,20,22,23,25-pentakis(acetyloxy)-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-21-yl]methyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1[C@@H]2OC(=O)[C@@H](C)CCC3=C(C=CC=N3)C(=O)OC[C@]3(C)O[C@]11[C@H](OC(C)=O)[C@@H]3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]1(COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C38H47NO17/c1-17-12-13-26-25(11-10-14-39-26)35(47)49-15-36(9)27-29(50-20(4)41)32(53-23(7)44)37(16-48-19(3)40)33(54-24(8)45)30(51-21(5)42)28(55-34(17)46)18(2)38(37,56-36)31(27)52-22(6)43/h10-11,14,17-18,27-33H,12-13,15-16H2,1-9H3/t17-,18+,27-,28-,29-,30+,31?,32+,33+,36-,37+,38-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SGYXRITWGDMMSS-URZTZBSISA-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
