Showing NP-Card for Ganoleuconin C (NP0014599)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:43:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014599 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganoleuconin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganoleuconin C is found in Ganoderma leucocontextum. Based on a literature review very few articles have been published on Ganoleuconin C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014599 (Ganoleuconin C)
Mrv1652307042107073D
86 89 0 0 0 0 999 V2000
2.1258 -1.1547 4.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 -1.4544 3.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9994 -2.6541 2.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8434 -0.5053 2.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0620 -0.8107 1.0593 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3142 -0.3027 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6809 -0.2317 2.5897 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2427 0.1101 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6738 0.6160 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4667 0.8183 -1.9852 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8820 0.4725 -3.1729 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7582 -0.0030 -1.8948 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4523 0.4928 -0.6489 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7010 -0.0350 0.5261 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9887 -1.4933 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1589 0.7720 1.7475 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5578 1.2790 1.6201 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4088 0.3951 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4245 -0.1334 1.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9180 0.1850 -0.6342 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2777 -1.1520 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6537 1.2328 -1.4805 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0040 0.9024 -1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2471 0.9267 -0.5997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0180 1.9984 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 1.3493 -1.8344 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9151 1.3243 -1.3299 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9456 0.2648 -0.2189 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0974 -0.6196 -0.5447 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3621 -1.7476 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3655 0.2538 -0.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5793 -0.5777 -0.8722 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7445 0.3755 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7724 0.2534 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8063 -0.8684 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8707 1.2174 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8696 2.1883 -0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9444 1.0646 0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 -0.3144 -0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4832 -1.3287 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6068 -1.4488 5.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0320 -1.8048 4.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4939 -0.1190 4.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0868 -1.9175 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8102 1.8781 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3935 0.9065 -3.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4413 -1.0622 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3698 0.0879 -2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 1.6028 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0389 -1.7100 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 -1.7352 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5172 -2.1397 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0992 0.1557 2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4571 1.6286 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0660 1.3432 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5651 2.3216 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8287 -1.0802 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4385 -1.8289 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0472 -1.5973 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2520 1.2579 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5423 2.2171 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1759 -0.0026 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 1.6397 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5616 2.8562 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0372 2.4212 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3545 0.6776 -2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 2.3597 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2430 2.2979 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 1.0215 -2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2049 0.7895 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0681 -1.0400 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5051 -2.3853 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 -2.4439 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 -1.4327 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5161 0.6152 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2592 1.1470 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7445 -1.3113 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4901 -1.0790 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6992 1.1876 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0483 -0.6825 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6799 -1.8545 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7900 -0.8799 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8457 0.8971 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7306 -2.3215 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5751 -1.4137 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 -1.1247 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
9 24 1 0 0 0 0
24 25 1 1 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
28 39 1 0 0 0 0
39 40 1 6 0 0 0
39 5 1 0 0 0 0
14 8 1 0 0 0 0
39 24 1 0 0 0 0
20 13 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
5 44 1 6 0 0 0
10 45 1 6 0 0 0
11 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 49 1 6 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 1 0 0 0
29 71 1 6 0 0 0
30 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
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
38 83 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
M END
3D MOL for NP0014599 (Ganoleuconin C)
RDKit 3D
86 89 0 0 0 0 0 0 0 0999 V2000
2.1258 -1.1547 4.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 -1.4544 3.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9994 -2.6541 2.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8434 -0.5053 2.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0620 -0.8107 1.0593 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3142 -0.3027 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6809 -0.2317 2.5897 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2427 0.1101 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6738 0.6160 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4667 0.8183 -1.9852 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8820 0.4725 -3.1729 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7582 -0.0030 -1.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4523 0.4928 -0.6489 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7010 -0.0350 0.5261 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9887 -1.4933 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1589 0.7720 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5578 1.2790 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4088 0.3951 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4245 -0.1334 1.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9180 0.1850 -0.6342 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2777 -1.1520 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6537 1.2328 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0040 0.9024 -1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2471 0.9267 -0.5997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0180 1.9984 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 1.3493 -1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9151 1.3243 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9456 0.2648 -0.2189 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0974 -0.6196 -0.5447 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3621 -1.7476 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3655 0.2538 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5793 -0.5777 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7445 0.3755 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7724 0.2534 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8063 -0.8684 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8707 1.2174 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8696 2.1883 -0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9444 1.0646 0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 -0.3144 -0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4832 -1.3287 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6068 -1.4488 5.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0320 -1.8048 4.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4939 -0.1190 4.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0868 -1.9175 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8102 1.8781 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3935 0.9065 -3.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4413 -1.0622 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3698 0.0879 -2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 1.6028 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0389 -1.7100 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 -1.7352 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5172 -2.1397 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0992 0.1557 2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4571 1.6286 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0660 1.3432 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5651 2.3216 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8287 -1.0802 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4385 -1.8289 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0472 -1.5973 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2520 1.2579 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5423 2.2171 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1759 -0.0026 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 1.6397 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5616 2.8562 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0372 2.4212 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3545 0.6776 -2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 2.3597 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2430 2.2979 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 1.0215 -2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2049 0.7895 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0681 -1.0400 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5051 -2.3853 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 -2.4439 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 -1.4327 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5161 0.6152 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2592 1.1470 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7445 -1.3113 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4901 -1.0790 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6992 1.1876 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0483 -0.6825 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6799 -1.8545 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7900 -0.8799 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8457 0.8971 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7306 -2.3215 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5751 -1.4137 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 -1.1247 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 1
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 6
20 22 1 0
22 23 1 0
9 24 1 0
24 25 1 1
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
34 36 1 0
36 37 2 0
36 38 1 0
28 39 1 0
39 40 1 6
39 5 1 0
14 8 1 0
39 24 1 0
20 13 1 0
1 41 1 0
1 42 1 0
1 43 1 0
5 44 1 6
10 45 1 6
11 46 1 0
12 47 1 0
12 48 1 0
13 49 1 6
15 50 1 0
15 51 1 0
15 52 1 0
16 53 1 0
16 54 1 0
17 55 1 0
17 56 1 0
21 57 1 0
21 58 1 0
21 59 1 0
22 60 1 0
22 61 1 0
23 62 1 0
25 63 1 0
25 64 1 0
25 65 1 0
26 66 1 0
26 67 1 0
27 68 1 0
27 69 1 0
28 70 1 1
29 71 1 6
30 72 1 0
30 73 1 0
30 74 1 0
31 75 1 0
31 76 1 0
32 77 1 0
32 78 1 0
33 79 1 0
35 80 1 0
35 81 1 0
35 82 1 0
38 83 1 0
40 84 1 0
40 85 1 0
40 86 1 0
M END
3D SDF for NP0014599 (Ganoleuconin C)
Mrv1652307042107073D
86 89 0 0 0 0 999 V2000
2.1258 -1.1547 4.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 -1.4544 3.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9994 -2.6541 2.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8434 -0.5053 2.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0620 -0.8107 1.0593 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3142 -0.3027 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6809 -0.2317 2.5897 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2427 0.1101 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6738 0.6160 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4667 0.8183 -1.9852 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8820 0.4725 -3.1729 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7582 -0.0030 -1.8948 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4523 0.4928 -0.6489 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7010 -0.0350 0.5261 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9887 -1.4933 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1589 0.7720 1.7475 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5578 1.2790 1.6201 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4088 0.3951 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4245 -0.1334 1.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9180 0.1850 -0.6342 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2777 -1.1520 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6537 1.2328 -1.4805 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0040 0.9024 -1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2471 0.9267 -0.5997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0180 1.9984 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 1.3493 -1.8344 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9151 1.3243 -1.3299 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9456 0.2648 -0.2189 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0974 -0.6196 -0.5447 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3621 -1.7476 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3655 0.2538 -0.5489 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5793 -0.5777 -0.8722 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7445 0.3755 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7724 0.2534 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8063 -0.8684 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8707 1.2174 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8696 2.1883 -0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9444 1.0646 0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 -0.3144 -0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4832 -1.3287 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6068 -1.4488 5.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0320 -1.8048 4.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4939 -0.1190 4.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0868 -1.9175 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8102 1.8781 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3935 0.9065 -3.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4413 -1.0622 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3698 0.0879 -2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 1.6028 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0389 -1.7100 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 -1.7352 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5172 -2.1397 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0992 0.1557 2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4571 1.6286 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0660 1.3432 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5651 2.3216 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8287 -1.0802 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4385 -1.8289 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0472 -1.5973 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2520 1.2579 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5423 2.2171 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1759 -0.0026 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 1.6397 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5616 2.8562 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0372 2.4212 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3545 0.6776 -2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 2.3597 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2430 2.2979 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 1.0215 -2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2049 0.7895 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0681 -1.0400 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5051 -2.3853 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 -2.4439 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 -1.4327 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5161 0.6152 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2592 1.1470 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7445 -1.3113 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4901 -1.0790 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6992 1.1876 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0483 -0.6825 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6799 -1.8545 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7900 -0.8799 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8457 0.8971 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7306 -2.3215 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5751 -1.4137 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 -1.1247 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
9 24 1 0 0 0 0
24 25 1 1 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
28 39 1 0 0 0 0
39 40 1 6 0 0 0
39 5 1 0 0 0 0
14 8 1 0 0 0 0
39 24 1 0 0 0 0
20 13 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
5 44 1 6 0 0 0
10 45 1 6 0 0 0
11 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 49 1 6 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 1 0 0 0
29 71 1 6 0 0 0
30 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
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
38 83 1 0 0 0 0
40 84 1 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014599
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C(=O)[C@]([H])(OC(=O)C([H])([H])[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C32H46O8/c1-17(9-8-10-18(2)28(38)39)20-11-14-31(6)24-21(35)15-22-29(4,13-12-23(36)30(22,5)16-33)25(24)26(37)27(32(20,31)7)40-19(3)34/h10,17,20-22,27,33,35H,8-9,11-16H2,1-7H3,(H,38,39)/b18-10+/t17-,20-,21+,22-,27+,29+,30+,31+,32+/m1/s1
> <INCHI_KEY>
IFIDRYXKWRSXFG-ZUJCHVHWSA-N
> <FORMULA>
C32H46O8
> <MOLECULAR_WEIGHT>
558.712
> <EXACT_MASS>
558.319268441
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
86
> <JCHEM_AVERAGE_POLARIZABILITY>
61.64697514702156
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,6R)-6-[(2S,6R,7R,9S,11R,14R,15R,16R)-16-(acetyloxy)-9-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid
> <ALOGPS_LOGP>
4.04
> <JCHEM_LOGP>
4.0089941903333335
> <ALOGPS_LOGS>
-5.21
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.386785232529718
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.656691364011607
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8187849314327345
> <JCHEM_POLAR_SURFACE_AREA>
138.20000000000002
> <JCHEM_REFRACTIVITY>
149.9127
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.43e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,6R)-6-[(2S,6R,7R,9S,11R,14R,15R,16R)-16-(acetyloxy)-9-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014599 (Ganoleuconin C)
RDKit 3D
86 89 0 0 0 0 0 0 0 0999 V2000
2.1258 -1.1547 4.2857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 -1.4544 3.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9994 -2.6541 2.8801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8434 -0.5053 2.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0620 -0.8107 1.0593 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3142 -0.3027 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6809 -0.2317 2.5897 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2427 0.1101 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6738 0.6160 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4667 0.8183 -1.9852 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8820 0.4725 -3.1729 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7582 -0.0030 -1.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4523 0.4928 -0.6489 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7010 -0.0350 0.5261 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9887 -1.4933 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1589 0.7720 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5578 1.2790 1.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4088 0.3951 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4245 -0.1334 1.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9180 0.1850 -0.6342 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2777 -1.1520 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6537 1.2328 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0040 0.9024 -1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2471 0.9267 -0.5997 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0180 1.9984 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4646 1.3493 -1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9151 1.3243 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9456 0.2648 -0.2189 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0974 -0.6196 -0.5447 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3621 -1.7476 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3655 0.2538 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5793 -0.5777 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7445 0.3755 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7724 0.2534 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8063 -0.8684 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8707 1.2174 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8696 2.1883 -0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9444 1.0646 0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 -0.3144 -0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4832 -1.3287 -1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6068 -1.4488 5.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0320 -1.8048 4.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4939 -0.1190 4.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0868 -1.9175 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8102 1.8781 -2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3935 0.9065 -3.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4413 -1.0622 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3698 0.0879 -2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 1.6028 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0389 -1.7100 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4364 -1.7352 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5172 -2.1397 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0992 0.1557 2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4571 1.6286 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0660 1.3432 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5651 2.3216 1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8287 -1.0802 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4385 -1.8289 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0472 -1.5973 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2520 1.2579 -2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5423 2.2171 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1759 -0.0026 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 1.6397 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5616 2.8562 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0372 2.4212 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3545 0.6776 -2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 2.3597 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2430 2.2979 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 1.0215 -2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2049 0.7895 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0681 -1.0400 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5051 -2.3853 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 -2.4439 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9308 -1.4327 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5161 0.6152 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2592 1.1470 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7445 -1.3113 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4901 -1.0790 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6992 1.1876 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0483 -0.6825 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6799 -1.8545 0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7900 -0.8799 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8457 0.8971 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7306 -2.3215 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5751 -1.4137 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 -1.1247 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 1
14 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 6
20 22 1 0
22 23 1 0
9 24 1 0
24 25 1 1
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
34 36 1 0
36 37 2 0
36 38 1 0
28 39 1 0
39 40 1 6
39 5 1 0
14 8 1 0
39 24 1 0
20 13 1 0
1 41 1 0
1 42 1 0
1 43 1 0
5 44 1 6
10 45 1 6
11 46 1 0
12 47 1 0
12 48 1 0
13 49 1 6
15 50 1 0
15 51 1 0
15 52 1 0
16 53 1 0
16 54 1 0
17 55 1 0
17 56 1 0
21 57 1 0
21 58 1 0
21 59 1 0
22 60 1 0
22 61 1 0
23 62 1 0
25 63 1 0
25 64 1 0
25 65 1 0
26 66 1 0
26 67 1 0
27 68 1 0
27 69 1 0
28 70 1 1
29 71 1 6
30 72 1 0
30 73 1 0
30 74 1 0
31 75 1 0
31 76 1 0
32 77 1 0
32 78 1 0
33 79 1 0
35 80 1 0
35 81 1 0
35 82 1 0
38 83 1 0
40 84 1 0
40 85 1 0
40 86 1 0
M END
PDB for NP0014599 (Ganoleuconin C)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 2.126 -1.155 4.286 0.00 0.00 C+0 HETATM 2 C UNK 0 1.300 -1.454 3.089 0.00 0.00 C+0 HETATM 3 O UNK 0 0.999 -2.654 2.880 0.00 0.00 O+0 HETATM 4 O UNK 0 0.843 -0.505 2.195 0.00 0.00 O+0 HETATM 5 C UNK 0 0.062 -0.811 1.059 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.314 -0.303 1.365 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.681 -0.232 2.590 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.243 0.110 0.324 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.674 0.616 -0.776 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.467 0.818 -1.985 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.882 0.473 -3.173 0.00 0.00 O+0 HETATM 12 C UNK 0 -3.758 -0.003 -1.895 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.452 0.493 -0.649 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.701 -0.035 0.526 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.989 -1.493 0.804 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.159 0.772 1.748 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.558 1.279 1.620 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.409 0.395 0.767 0.00 0.00 C+0 HETATM 19 O UNK 0 -7.425 -0.133 1.132 0.00 0.00 O+0 HETATM 20 C UNK 0 -5.918 0.185 -0.634 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.278 -1.152 -1.185 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.654 1.233 -1.480 0.00 0.00 C+0 HETATM 23 O UNK 0 -8.004 0.902 -1.434 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.247 0.927 -0.600 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.018 1.998 0.449 0.00 0.00 C+0 HETATM 26 C UNK 0 0.465 1.349 -1.834 0.00 0.00 C+0 HETATM 27 C UNK 0 1.915 1.324 -1.330 0.00 0.00 C+0 HETATM 28 C UNK 0 1.946 0.265 -0.219 0.00 0.00 C+0 HETATM 29 C UNK 0 3.097 -0.620 -0.545 0.00 0.00 C+0 HETATM 30 C UNK 0 3.362 -1.748 0.388 0.00 0.00 C+0 HETATM 31 C UNK 0 4.365 0.254 -0.549 0.00 0.00 C+0 HETATM 32 C UNK 0 5.579 -0.578 -0.872 0.00 0.00 C+0 HETATM 33 C UNK 0 6.745 0.376 -0.856 0.00 0.00 C+0 HETATM 34 C UNK 0 7.772 0.253 -0.048 0.00 0.00 C+0 HETATM 35 C UNK 0 7.806 -0.868 0.899 0.00 0.00 C+0 HETATM 36 C UNK 0 8.871 1.217 -0.086 0.00 0.00 C+0 HETATM 37 O UNK 0 8.870 2.188 -0.886 0.00 0.00 O+0 HETATM 38 O UNK 0 9.944 1.065 0.779 0.00 0.00 O+0 HETATM 39 C UNK 0 0.592 -0.314 -0.237 0.00 0.00 C+0 HETATM 40 C UNK 0 0.483 -1.329 -1.345 0.00 0.00 C+0 HETATM 41 H UNK 0 1.607 -1.449 5.213 0.00 0.00 H+0 HETATM 42 H UNK 0 3.032 -1.805 4.213 0.00 0.00 H+0 HETATM 43 H UNK 0 2.494 -0.119 4.303 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.087 -1.918 0.982 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.810 1.878 -2.042 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.393 0.907 -3.902 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.441 -1.062 -1.817 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.370 0.088 -2.800 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.348 1.603 -0.646 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.039 -1.710 0.996 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.436 -1.735 1.760 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.517 -2.140 0.036 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.099 0.156 2.667 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.457 1.629 1.823 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.066 1.343 2.607 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.565 2.322 1.212 0.00 0.00 H+0 HETATM 57 H UNK 0 -6.829 -1.080 -2.169 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.439 -1.829 -1.367 0.00 0.00 H+0 HETATM 59 H UNK 0 -7.047 -1.597 -0.487 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.252 1.258 -2.513 0.00 0.00 H+0 HETATM 61 H UNK 0 -6.542 2.217 -0.964 0.00 0.00 H+0 HETATM 62 H UNK 0 -8.176 -0.003 -1.077 0.00 0.00 H+0 HETATM 63 H UNK 0 0.461 1.640 1.359 0.00 0.00 H+0 HETATM 64 H UNK 0 0.562 2.856 0.057 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.037 2.421 0.684 0.00 0.00 H+0 HETATM 66 H UNK 0 0.355 0.678 -2.708 0.00 0.00 H+0 HETATM 67 H UNK 0 0.204 2.360 -2.139 0.00 0.00 H+0 HETATM 68 H UNK 0 2.243 2.298 -0.965 0.00 0.00 H+0 HETATM 69 H UNK 0 2.520 1.022 -2.209 0.00 0.00 H+0 HETATM 70 H UNK 0 2.205 0.790 0.731 0.00 0.00 H+0 HETATM 71 H UNK 0 3.068 -1.040 -1.577 0.00 0.00 H+0 HETATM 72 H UNK 0 2.505 -2.385 0.635 0.00 0.00 H+0 HETATM 73 H UNK 0 4.079 -2.444 -0.145 0.00 0.00 H+0 HETATM 74 H UNK 0 3.931 -1.433 1.306 0.00 0.00 H+0 HETATM 75 H UNK 0 4.516 0.615 0.511 0.00 0.00 H+0 HETATM 76 H UNK 0 4.259 1.147 -1.159 0.00 0.00 H+0 HETATM 77 H UNK 0 5.745 -1.311 -0.055 0.00 0.00 H+0 HETATM 78 H UNK 0 5.490 -1.079 -1.856 0.00 0.00 H+0 HETATM 79 H UNK 0 6.699 1.188 -1.556 0.00 0.00 H+0 HETATM 80 H UNK 0 7.048 -0.683 1.678 0.00 0.00 H+0 HETATM 81 H UNK 0 7.680 -1.855 0.406 0.00 0.00 H+0 HETATM 82 H UNK 0 8.790 -0.880 1.407 0.00 0.00 H+0 HETATM 83 H UNK 0 9.846 0.897 1.777 0.00 0.00 H+0 HETATM 84 H UNK 0 0.731 -2.321 -0.920 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.575 -1.414 -1.682 0.00 0.00 H+0 HETATM 86 H UNK 0 1.144 -1.125 -2.187 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 39 44 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 14 CONECT 9 8 10 24 CONECT 10 9 11 12 45 CONECT 11 10 46 CONECT 12 10 13 47 48 CONECT 13 12 14 20 49 CONECT 14 13 15 16 8 CONECT 15 14 50 51 52 CONECT 16 14 17 53 54 CONECT 17 16 18 55 56 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 13 CONECT 21 20 57 58 59 CONECT 22 20 23 60 61 CONECT 23 22 62 CONECT 24 9 25 26 39 CONECT 25 24 63 64 65 CONECT 26 24 27 66 67 CONECT 27 26 28 68 69 CONECT 28 27 29 39 70 CONECT 29 28 30 31 71 CONECT 30 29 72 73 74 CONECT 31 29 32 75 76 CONECT 32 31 33 77 78 CONECT 33 32 34 79 CONECT 34 33 35 36 CONECT 35 34 80 81 82 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 83 CONECT 39 28 40 5 24 CONECT 40 39 84 85 86 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 5 CONECT 45 10 CONECT 46 11 CONECT 47 12 CONECT 48 12 CONECT 49 13 CONECT 50 15 CONECT 51 15 CONECT 52 15 CONECT 53 16 CONECT 54 16 CONECT 55 17 CONECT 56 17 CONECT 57 21 CONECT 58 21 CONECT 59 21 CONECT 60 22 CONECT 61 22 CONECT 62 23 CONECT 63 25 CONECT 64 25 CONECT 65 25 CONECT 66 26 CONECT 67 26 CONECT 68 27 CONECT 69 27 CONECT 70 28 CONECT 71 29 CONECT 72 30 CONECT 73 30 CONECT 74 30 CONECT 75 31 CONECT 76 31 CONECT 77 32 CONECT 78 32 CONECT 79 33 CONECT 80 35 CONECT 81 35 CONECT 82 35 CONECT 83 38 CONECT 84 40 CONECT 85 40 CONECT 86 40 MASTER 0 0 0 0 0 0 0 0 86 0 178 0 END SMILES for NP0014599 (Ganoleuconin C)[H]OC(=O)C(=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C(=O)[C@]([H])(OC(=O)C([H])([H])[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0014599 (Ganoleuconin C)InChI=1S/C32H46O8/c1-17(9-8-10-18(2)28(38)39)20-11-14-31(6)24-21(35)15-22-29(4,13-12-23(36)30(22,5)16-33)25(24)26(37)27(32(20,31)7)40-19(3)34/h10,17,20-22,27,33,35H,8-9,11-16H2,1-7H3,(H,38,39)/b18-10+/t17-,20-,21+,22-,27+,29+,30+,31+,32+/m1/s1 3D Structure for NP0014599 (Ganoleuconin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C32H46O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 558.7120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 558.31927 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E,6R)-6-[(2S,6R,7R,9S,11R,14R,15R,16R)-16-(acetyloxy)-9-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E,6R)-6-[(2S,6R,7R,9S,11R,14R,15R,16R)-16-(acetyloxy)-9-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](CC\C=C(/C)C(O)=O)[C@H]1CC[C@@]2(C)C3=C(C(=O)[C@H](OC(C)=O)[C@]12C)[C@@]1(C)CCC(=O)[C@@](C)(CO)[C@@H]1C[C@@H]3O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C32H46O8/c1-17(9-8-10-18(2)28(38)39)20-11-14-31(6)24-21(35)15-22-29(4,13-12-23(36)30(22,5)16-33)25(24)26(37)27(32(20,31)7)40-19(3)34/h10,17,20-22,27,33,35H,8-9,11-16H2,1-7H3,(H,38,39)/b18-10+/t17-,20-,21+,22-,27+,29+,30+,31+,32+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IFIDRYXKWRSXFG-ZUJCHVHWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA003760 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 59000153 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 122182453 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
