Showing NP-Card for Melongoside P (NP0335947)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 03:59:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 03:59:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335947 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Melongoside P | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Melongoside P. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335947 (Melongoside P)
Mrv2104 05262306312D
74 82 0 0 0 0 999 V2000
1.7445 2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9864 1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4902 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9645 0.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4668 -0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7423 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7272 0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0054 1.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7025 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8028 1.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 -1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7698 -1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4778 -1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1980 -1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9046 -1.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 -0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1692 -0.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4626 -0.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4488 0.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7522 0.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7673 1.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5852 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0814 1.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8993 1.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2238 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 2.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3969 2.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2164 2.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7126 2.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5318 2.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0281 3.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8460 3.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3409 4.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5702 3.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3895 3.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8857 4.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7037 4.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2014 4.8898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5641 5.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6263 -1.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3343 -1.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3192 -0.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0258 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0121 0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7187 1.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0986 -4.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 -3.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6704 -4.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6855 -5.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5053 -3.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2132 -2.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9349 -3.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6415 -2.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3618 -3.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0698 -2.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0560 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7625 -1.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7476 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4541 -0.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9486 -3.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2407 -4.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4830 -1.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1895 -1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1772 -0.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8838 -0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8687 0.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9264 -2.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9127 -1.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6192 -1.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6041 -0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3107 -0.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3409 -1.6922 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 23 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 22 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 1 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 42 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 28 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 37 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 39 1 0 0 0 0
34 35 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 41 1 0 0 0 0
39 40 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 58 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 60 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 56 1 0 0 0 0
50 51 1 0 0 0 0
50 62 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 62 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 64 1 0 0 0 0
60 61 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 70 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 72 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 74 1 0 0 0 0
72 73 1 0 0 0 0
M END
3D SDF for NP0335947 (Melongoside P)
Mrv2104 05262306312D
74 82 0 0 0 0 999 V2000
1.7445 2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9864 1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4902 0.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9645 0.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4668 -0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6873 -0.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0343 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7423 -0.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7272 0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0054 1.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7025 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8028 1.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0480 -1.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7698 -1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4778 -1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1980 -1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9046 -1.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 -0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1692 -0.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4626 -0.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4488 0.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7522 0.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7673 1.2399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5852 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0814 1.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8993 1.6964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2238 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 2.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3969 2.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2164 2.2545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7126 2.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5318 2.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0281 3.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8460 3.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3409 4.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5702 3.7736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3895 3.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8857 4.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7037 4.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2014 4.8898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5641 5.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6263 -1.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3343 -1.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3192 -0.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0258 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0121 0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7187 1.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0986 -4.2408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 -3.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6704 -4.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6855 -5.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5053 -3.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2132 -2.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9349 -3.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6415 -2.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3618 -3.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0698 -2.5911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0560 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7625 -1.3416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7476 -0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4541 -0.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9486 -3.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2407 -4.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4830 -1.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1895 -1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1772 -0.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8838 -0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8687 0.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9264 -2.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9127 -1.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6192 -1.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6041 -0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3107 -0.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3409 -1.6922 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 23 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 22 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 1 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 42 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 28 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 37 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 39 1 0 0 0 0
34 35 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 41 1 0 0 0 0
39 40 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 58 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 60 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 56 1 0 0 0 0
50 51 1 0 0 0 0
50 62 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 62 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
59 64 1 0 0 0 0
60 61 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 70 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 72 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 74 1 0 0 0 0
72 73 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335947
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C51H86O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-47-42(64)39(61)35(57)30(17-53)70-47)43(36(58)31(18-54)71-48)72-46-41(63)37(59)33(55)22(3)67-46/h20-48,52-65H,6-19H2,1-5H3
> <INCHI_KEY>
CEWQEUNTBORADC-UHFFFAOYNA-N
> <FORMULA>
C51H86O23
> <MOLECULAR_WEIGHT>
1067.226
> <EXACT_MASS>
1066.555989029
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
113.71933217004167
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[4-(6-hydroxy-16-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_LOGP>
-1.8652512529999985
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.962239234836085
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.508065213934355
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6555424437757664
> <JCHEM_POLAR_SURFACE_AREA>
366.29
> <JCHEM_REFRACTIVITY>
251.03550000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(6-hydroxy-16-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0335947 (Melongoside P)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 3.256 4.288 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 3.708 2.815 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.782 1.583 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.667 0.323 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.738 -0.909 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.283 -0.405 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.064 -1.152 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.386 -0.359 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.357 1.180 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.010 1.927 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.311 1.134 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.499 2.664 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.090 -2.692 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.437 -3.436 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.759 -2.643 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.103 -3.392 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.422 -2.599 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.396 -1.057 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.049 -0.311 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.730 -1.106 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.704 0.434 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 5.137 0.772 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 5.166 2.314 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.692 2.125 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 7.619 3.354 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 9.145 3.167 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 9.751 1.750 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 5.512 3.813 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 10.074 4.396 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 11.604 4.208 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 12.530 5.440 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 14.059 5.250 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 14.986 6.482 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 16.513 6.295 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 17.436 7.524 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 10.398 7.044 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 11.927 6.859 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 12.853 8.083 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 14.380 7.898 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 15.309 9.128 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 12.253 9.502 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -6.769 -3.343 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -8.091 -2.551 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -8.063 -1.013 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -9.381 -0.218 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -9.356 1.322 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -10.675 2.114 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -9.517 -7.916 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -8.170 -7.169 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.851 -7.962 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -6.880 -9.502 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -2.810 -5.722 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -4.131 -4.929 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.478 -5.679 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -6.797 -4.886 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -8.142 -5.630 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -9.464 -4.837 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -9.438 -3.300 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -10.757 -2.504 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -10.729 -0.965 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -12.048 -0.172 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.504 -7.216 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.183 -8.009 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -12.102 -3.251 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -13.420 -2.458 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -13.397 -0.919 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -14.716 -0.126 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -14.688 1.414 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -14.796 -4.745 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -14.770 -3.202 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -16.089 -2.409 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -16.061 -0.872 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -17.380 -0.080 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -17.436 -3.159 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 23 CONECT 3 2 4 11 CONECT 4 3 5 22 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 42 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 8 15 19 21 CONECT 21 20 CONECT 22 4 23 CONECT 23 2 22 24 28 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 29 CONECT 27 26 CONECT 28 23 CONECT 29 26 30 CONECT 30 29 31 CONECT 31 30 32 37 CONECT 32 31 33 CONECT 33 32 34 39 CONECT 34 33 35 CONECT 35 34 CONECT 36 37 CONECT 37 31 36 38 CONECT 38 37 39 41 CONECT 39 33 38 40 CONECT 40 39 CONECT 41 38 CONECT 42 17 43 CONECT 43 42 44 58 CONECT 44 43 45 CONECT 45 44 46 60 CONECT 46 45 47 CONECT 47 46 CONECT 48 49 CONECT 49 48 50 56 CONECT 50 49 51 62 CONECT 51 50 CONECT 52 53 CONECT 53 52 54 CONECT 54 53 55 62 CONECT 55 54 56 CONECT 56 49 55 57 CONECT 57 56 58 CONECT 58 43 57 59 CONECT 59 58 60 64 CONECT 60 45 59 61 CONECT 61 60 CONECT 62 50 54 63 CONECT 63 62 CONECT 64 59 65 CONECT 65 64 66 70 CONECT 66 65 67 CONECT 67 66 68 72 CONECT 68 67 CONECT 69 70 CONECT 70 65 69 71 CONECT 71 70 72 74 CONECT 72 67 71 73 CONECT 73 72 CONECT 74 71 MASTER 0 0 0 0 0 0 0 0 74 0 164 0 END SMILES for NP0335947 (Melongoside P)CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O INCHI for NP0335947 (Melongoside P)InChI=1/C51H86O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-47-42(64)39(61)35(57)30(17-53)70-47)43(36(58)31(18-54)71-48)72-46-41(63)37(59)33(55)22(3)67-46/h20-48,52-65H,6-19H2,1-5H3 3D Structure for NP0335947 (Melongoside P) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H86O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1067.2260 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1066.55599 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[4-(6-hydroxy-16-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[4-(6-hydroxy-16-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C51H86O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-47-42(64)39(61)35(57)30(17-53)70-47)43(36(58)31(18-54)71-48)72-46-41(63)37(59)33(55)22(3)67-46/h20-48,52-65H,6-19H2,1-5H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CEWQEUNTBORADC-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
