Showing NP-Card for Melongoside M (NP0335994)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 04:13:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 04:13:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335994 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Melongoside M | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Melongoside M belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review very few articles have been published on Melongoside M. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335994 (Melongoside M)
Mrv2104 05262306452D
84 94 0 0 0 0 999 V2000
4.8042 0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0540 -0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5666 -1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0459 -1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5571 -2.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7743 -2.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 -2.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3447 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3447 -1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0657 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7743 -1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8718 -0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 -3.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3419 -3.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 -3.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9166 -3.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 -3.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 -2.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9166 -2.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 -2.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 -1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 -3.8841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2325 -3.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 -3.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 -3.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0859 -3.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0004 -0.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0004 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 1.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 -2.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 -2.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 -2.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2325 -2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2959 -2.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2959 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4262 -0.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 -1.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 -1.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8569 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5629 -1.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2837 -0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9896 -1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1360 0.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8569 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5629 0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5629 1.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 0.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4262 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2795 0.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2795 1.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4428 1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4428 2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2630 3.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 1.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8696 1.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2963 1.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 3.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8696 2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 3.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 3.9006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8341 -1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8341 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5867 -1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2567 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1756 0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8445 0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4247 0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7558 0.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2837 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9896 0.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6954 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6954 -0.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 -1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 -2.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1387 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 1.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1222 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1387 -0.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8445 -1.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8445 0.4044 0.0000 O 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
2 65 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 64 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 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
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 35 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 33 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
28 37 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 40 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 50 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 46 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 72 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 72 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 56 1 0 0 0 0
54 55 1 0 0 0 0
54 62 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 61 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 71 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 80 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 82 1 0 0 0 0
77 78 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 84 1 0 0 0 0
82 83 1 0 0 0 0
M END
3D SDF for NP0335994 (Melongoside M)
Mrv2104 05262306452D
84 94 0 0 0 0 999 V2000
4.8042 0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0540 -0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5666 -1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0459 -1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5571 -2.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7743 -2.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 -2.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3447 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3447 -1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0657 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7743 -1.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8718 -0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0602 -3.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3419 -3.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 -3.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9166 -3.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 -3.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1957 -2.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9166 -2.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 -2.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 -1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 -3.8841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2325 -3.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 -3.8745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 -3.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0859 -3.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0004 -0.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0004 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 0.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 1.4466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 -2.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 -2.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 -2.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2325 -2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2959 -2.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2959 -1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4262 -0.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 -1.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 -1.3944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8569 -0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5629 -1.2695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2837 -0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9896 -1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1360 0.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8569 -0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5629 0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5629 1.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 0.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4262 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2795 0.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2795 1.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4428 1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4428 2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2630 3.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 1.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8696 1.8449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2963 1.8366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 3.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8696 2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 3.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1638 3.9006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8341 -1.6005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8341 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5867 -1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2567 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1756 0.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8445 0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4247 0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7558 0.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2837 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9896 0.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6954 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6954 -0.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 -1.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 -2.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1387 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 1.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 0.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1222 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1387 -0.8356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8445 -1.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8445 0.4044 0.0000 O 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
2 65 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 64 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 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
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 35 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 33 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
28 37 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 40 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 50 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 46 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 72 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 72 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 56 1 0 0 0 0
54 55 1 0 0 0 0
54 62 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 61 1 0 0 0 0
58 59 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 71 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 80 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 82 1 0 0 0 0
77 78 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 84 1 0 0 0 0
82 83 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335994
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
> <INCHI_IDENTIFIER>
InChI=1/C57H92O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-54-49(83-53-45(72)41(68)47(33(19-61)79-53)81-52-43(70)39(66)36(63)31(17-59)77-52)48(37(64)32(18-60)78-54)82-50-44(71)40(67)46(23(3)74-50)80-51-42(69)38(65)35(62)30(16-58)76-51/h6,21-23,25-54,58-72H,7-20H2,1-5H3
> <INCHI_KEY>
FFTWIVOEQHKWJW-UHFFFAOYNA-N
> <FORMULA>
C57H92O27
> <MOLECULAR_WEIGHT>
1209.336
> <EXACT_MASS>
1208.582597702
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
176
> <JCHEM_AVERAGE_POLARIZABILITY>
127.39441564397688
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[6-({4-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy}oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_LOGP>
-2.879962807666665
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.094573266531004
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.675422135045869
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621615791981
> <JCHEM_POLAR_SURFACE_AREA>
414.2100000000001
> <JCHEM_REFRACTIVITY>
280.78869999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-{[6-({4-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy}oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0335994 (Melongoside M)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 8.968 0.501 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.434 -0.965 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.524 -2.203 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.419 -3.452 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.507 -4.692 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 7.045 -4.203 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.712 -4.971 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.377 -4.200 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.377 -2.652 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.723 -1.878 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.045 -2.670 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.227 -1.139 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.712 -6.505 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.372 -7.281 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.028 -6.505 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.711 -7.266 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.365 -6.489 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.365 -4.936 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.711 -4.157 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 3.054 -4.964 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 3.054 -3.413 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.952 -7.250 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.301 -6.474 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.618 -7.232 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.964 -6.456 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.281 -7.217 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -7.627 -6.440 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -1.867 -1.170 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.867 0.386 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.185 1.145 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.185 2.700 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -6.281 -4.141 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.964 -4.903 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.618 -4.123 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.301 -4.918 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.552 -3.910 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.552 -1.929 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 0.796 -1.149 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 2.144 -1.929 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -3.618 -2.603 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.333 -1.611 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.651 -2.370 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -7.996 -1.593 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -9.314 -2.354 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.987 0.724 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.333 -0.055 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.651 0.706 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.651 2.260 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 2.144 1.147 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 0.796 0.368 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.522 1.162 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.522 2.685 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 0.827 3.462 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 0.827 4.982 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -0.491 5.743 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 2.172 2.685 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 3.490 3.444 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 4.836 2.667 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 6.153 3.428 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 4.836 5.743 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 3.490 4.966 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 2.172 5.761 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 2.172 7.281 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 10.890 -2.988 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 10.890 -1.450 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 12.295 -2.083 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 13.546 -1.186 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 13.395 0.345 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 14.643 1.239 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 11.993 0.978 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 10.744 0.081 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -7.996 -0.037 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -9.314 0.722 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -10.631 -0.037 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -10.631 -1.560 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -11.977 -2.337 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -11.977 -3.859 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -13.326 -4.636 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 -11.977 2.293 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 -11.977 0.739 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -13.295 -0.022 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -13.326 -1.560 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -14.643 -2.321 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -14.643 0.755 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 65 CONECT 3 2 4 11 CONECT 4 3 5 64 CONECT 5 4 6 CONECT 6 5 7 11 CONECT 7 6 8 13 CONECT 8 7 9 20 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 3 6 10 12 CONECT 12 11 CONECT 13 7 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 8 15 19 21 CONECT 21 20 CONECT 22 17 23 CONECT 23 22 24 35 CONECT 24 23 25 CONECT 25 24 26 33 CONECT 26 25 27 CONECT 27 26 CONECT 28 29 37 CONECT 29 28 30 51 CONECT 30 29 31 CONECT 31 30 CONECT 32 33 CONECT 33 25 32 34 CONECT 34 33 35 40 CONECT 35 23 34 36 CONECT 36 35 37 CONECT 37 28 36 38 CONECT 38 37 39 50 CONECT 39 38 CONECT 40 34 41 CONECT 41 40 42 46 CONECT 42 41 43 CONECT 43 42 44 72 CONECT 44 43 CONECT 45 46 CONECT 46 41 45 47 CONECT 47 46 48 72 CONECT 48 47 CONECT 49 50 CONECT 50 38 49 51 CONECT 51 29 50 52 CONECT 52 51 53 CONECT 53 52 54 56 CONECT 54 53 55 62 CONECT 55 54 CONECT 56 53 57 CONECT 57 56 58 61 CONECT 58 57 59 CONECT 59 58 CONECT 60 61 CONECT 61 57 60 62 CONECT 62 54 61 63 CONECT 63 62 CONECT 64 4 65 CONECT 65 2 64 66 71 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 65 70 CONECT 72 43 47 73 CONECT 73 72 74 CONECT 74 73 75 80 CONECT 75 74 76 CONECT 76 75 77 82 CONECT 77 76 78 CONECT 78 77 CONECT 79 80 CONECT 80 74 79 81 CONECT 81 80 82 84 CONECT 82 76 81 83 CONECT 83 82 CONECT 84 81 MASTER 0 0 0 0 0 0 0 0 84 0 188 0 END SMILES for NP0335994 (Melongoside M)CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 INCHI for NP0335994 (Melongoside M)InChI=1/C57H92O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-54-49(83-53-45(72)41(68)47(33(19-61)79-53)81-52-43(70)39(66)36(63)31(17-59)77-52)48(37(64)32(18-60)78-54)82-50-44(71)40(67)46(23(3)74-50)80-51-42(69)38(65)35(62)30(16-58)76-51/h6,21-23,25-54,58-72H,7-20H2,1-5H3 3D Structure for NP0335994 (Melongoside M) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H92O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1209.3360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1208.58260 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{[6-({4-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy}oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-{[6-({4-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy}oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(O)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C2OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C57H92O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-54-49(83-53-45(72)41(68)47(33(19-61)79-53)81-52-43(70)39(66)36(63)31(17-59)77-52)48(37(64)32(18-60)78-54)82-50-44(71)40(67)46(23(3)74-50)80-51-42(69)38(65)35(62)30(16-58)76-51/h6,21-23,25-54,58-72H,7-20H2,1-5H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FFTWIVOEQHKWJW-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
