Showing NP-Card for Ladyginoside E (NP0076767)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 21:57:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 21:57:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0076767 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ladyginoside E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,3R,4S,5S,6S)-6-{[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-8a-({[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Ladyginoside E is found in Ladyginia bucharica. Based on a literature review very few articles have been published on (2R,3R,4S,5S,6S)-6-{[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-8a-({[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0076767 (Ladyginoside E)
Mrv1652304282223572D
111122 0 0 1 0 999 V2000
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1730 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1730 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0605 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1395 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 6.1283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 6.8427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 7.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 7.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9020 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 8.9862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4895 8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 9.7006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 10.4151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 10.4151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 9.7006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4270 9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 11.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 11.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 7.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7770 6.8427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9520 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 7.5572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9520 8.2717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7770 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 9.7006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5230 9.7006 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9355 10.4151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5230 11.1296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3020 11.1296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 11.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 12.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 11.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 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
6 8 1 0 0 0 0
3 9 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
2 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
11 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 1 0 0 0
19 20 1 0 0 0 0
15 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 6 0 0 0
28 27 1 1 0 0 0
28 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
32 33 1 0 0 0 0
28 33 1 0 0 0 0
33 34 1 6 0 0 0
32 35 1 1 0 0 0
31 36 1 6 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
37 42 1 0 0 0 0
42 43 1 1 0 0 0
41 44 1 6 0 0 0
40 45 1 1 0 0 0
39 46 1 1 0 0 0
46 47 1 0 0 0 0
30 48 1 1 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
20 51 1 6 0 0 0
16 52 1 6 0 0 0
11 53 1 1 0 0 0
3 54 1 1 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
57 56 1 1 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
57 62 1 0 0 0 0
62 63 1 6 0 0 0
61 64 1 1 0 0 0
60 65 1 6 0 0 0
59 66 1 1 0 0 0
66 67 1 0 0 0 0
68 67 1 1 0 0 0
68 69 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
72 73 1 0 0 0 0
68 73 1 0 0 0 0
73 74 1 6 0 0 0
72 75 1 6 0 0 0
71 76 1 6 0 0 0
77 76 1 1 0 0 0
77 78 1 0 0 0 0
78 79 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
77 82 1 0 0 0 0
82 83 1 6 0 0 0
81 84 1 1 0 0 0
80 85 1 1 0 0 0
79 86 1 1 0 0 0
86 87 1 0 0 0 0
70 88 1 6 0 0 0
88 89 1 0 0 0 0
90 89 1 1 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
90 95 1 0 0 0 0
94 96 1 1 0 0 0
96 97 1 0 0 0 0
98 97 1 6 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
98103 1 0 0 0 0
102104 1 6 0 0 0
104105 1 0 0 0 0
101106 1 1 0 0 0
100107 1 6 0 0 0
99108 1 1 0 0 0
93109 1 1 0 0 0
92110 1 1 0 0 0
91111 1 6 0 0 0
M END
3D MOL for NP0076767 (Ladyginoside E)
RDKit 3D
227238 0 0 0 0 0 0 0 0999 V2000
-0.0966 -0.0040 -3.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9744 -0.6175 -2.9527 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8814 -1.3676 -3.9079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1926 -1.5452 -2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3003 -0.7235 -0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8487 -0.3053 0.0326 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1451 0.6633 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7873 1.6818 1.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1596 0.4511 1.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7596 1.4007 2.2217 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5973 2.1518 1.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8129 1.6073 1.1177 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7790 0.1919 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0761 -0.1544 0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2573 -1.4505 -0.1919 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3314 -2.0143 0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3948 -1.0887 0.2932 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3754 -1.1622 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4257 -0.3077 1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1026 1.0597 1.4779 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.5710 1.4806 2.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7981 2.1853 2.7007 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.8456 1.2181 2.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1412 1.4347 2.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8522 2.2015 1.5476 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.8241 1.4396 0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.1351 2.2113 -0.3269 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.1176 1.4220 -1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4600 2.1633 -2.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.7547 3.5402 -0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.6216 4.3639 -1.1251 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.0919 4.2425 1.1702 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.9074 5.2276 1.6723 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.7619 3.2229 2.2492 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1957 3.8053 3.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5709 3.4474 1.9771 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.6242 4.3020 1.9536 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0017 3.2452 0.6185 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9927 3.5831 -0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4883 1.8700 0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.3559 2.0926 -0.5495 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9987 -1.2934 -1.0760 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5736 -2.5315 -1.2693 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9495 -2.4183 -1.5938 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6701 -2.8980 -0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8112 -3.5849 -0.8338 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3347 -4.3308 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3243 -5.2334 0.7667 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6572 -4.5798 -1.9583 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.6392 -5.4619 -1.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3875 -3.7614 -3.1984 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1373 -4.6299 -4.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1537 -2.9594 -2.9383 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1896 -1.9037 -3.8925 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9070 -1.0834 -2.0862 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2155 -1.6497 -3.3308 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5551 -1.5811 -1.6763 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3998 -2.9593 -1.9719 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6360 1.5954 2.4129 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3382 2.8020 2.4962 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 1.4403 3.6385 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4290 0.6582 4.6289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 0.8048 3.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6902 1.1061 4.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 -1.3951 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7036 -1.9574 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7909 -0.9102 0.3789 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9415 -0.3577 1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2742 0.1760 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1666 1.0321 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6198 0.8953 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0473 -0.5440 -0.7257 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4762 -0.7508 -0.2986 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3050 -0.0333 -1.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8839 -0.1545 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6505 -1.0885 1.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7496 -1.8583 1.1929 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8158 -1.0249 0.9073 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0171 -1.3767 1.5896 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9972 -1.6737 0.7207 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2740 -1.3402 0.9938 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1255 -1.6079 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3535 -1.3886 -0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5452 -2.1085 -1.3373 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3253 0.1332 1.3601 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5787 0.6747 1.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7099 1.8559 0.6992 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4975 1.7827 -0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3821 3.0301 -1.0999 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8936 2.8906 -2.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1711 1.9469 -3.2153 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1659 4.1122 -0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0
18.3033 4.4912 -1.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5214 3.5274 0.9800 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0076767 (Ladyginoside E)
Mrv1652304282223572D
111122 0 0 1 0 999 V2000
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.7605 10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 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
6 8 1 0 0 0 0
3 9 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
2 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
11 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 1 0 0 0
19 20 1 0 0 0 0
15 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 6 0 0 0
28 27 1 1 0 0 0
28 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
32 33 1 0 0 0 0
28 33 1 0 0 0 0
33 34 1 6 0 0 0
32 35 1 1 0 0 0
31 36 1 6 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
37 42 1 0 0 0 0
42 43 1 1 0 0 0
41 44 1 6 0 0 0
40 45 1 1 0 0 0
39 46 1 1 0 0 0
46 47 1 0 0 0 0
30 48 1 1 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
20 51 1 6 0 0 0
16 52 1 6 0 0 0
11 53 1 1 0 0 0
3 54 1 1 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
57 56 1 1 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
57 62 1 0 0 0 0
62 63 1 6 0 0 0
61 64 1 1 0 0 0
60 65 1 6 0 0 0
59 66 1 1 0 0 0
66 67 1 0 0 0 0
68 67 1 1 0 0 0
68 69 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
72 73 1 0 0 0 0
68 73 1 0 0 0 0
73 74 1 6 0 0 0
72 75 1 6 0 0 0
71 76 1 6 0 0 0
77 76 1 1 0 0 0
77 78 1 0 0 0 0
78 79 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
77 82 1 0 0 0 0
82 83 1 6 0 0 0
81 84 1 1 0 0 0
80 85 1 1 0 0 0
79 86 1 1 0 0 0
86 87 1 0 0 0 0
70 88 1 6 0 0 0
88 89 1 0 0 0 0
90 89 1 1 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
90 95 1 0 0 0 0
94 96 1 1 0 0 0
96 97 1 0 0 0 0
98 97 1 6 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
98103 1 0 0 0 0
102104 1 6 0 0 0
104105 1 0 0 0 0
101106 1 1 0 0 0
100107 1 6 0 0 0
99108 1 1 0 0 0
93109 1 1 0 0 0
92110 1 1 0 0 0
91111 1 6 0 0 0
M END
> <DATABASE_ID>
NP0076767
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H]([C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)C(O)=O)C(C)(C)[C@H]5CC[C@@]34C)[C@H]2C1)C(=O)O[C@H]1O[C@@H](CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C72H116O39/c1-67(2)14-16-72(17-15-70(6)25(26(72)18-67)8-9-34-69(5)12-11-35(68(3,4)33(69)10-13-71(34,70)7)107-65-54(94)47(87)56(57(110-65)58(95)96)109-63-51(91)43(83)38(78)29(21-75)103-63)66(97)111-64-52(92)45(85)40(80)31(105-64)23-99-61-53(93)46(86)55(108-62-50(90)42(82)37(77)28(20-74)102-62)32(106-61)24-100-60-49(89)44(84)39(79)30(104-60)22-98-59-48(88)41(81)36(76)27(19-73)101-59/h8,26-57,59-65,73-94H,9-24H2,1-7H3,(H,95,96)/t26-,27+,28-,29-,30-,31+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,43-,44+,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-,59+,60-,61+,62+,63+,64-,65+,69+,70-,71-,72-/m1/s1
> <INCHI_KEY>
LVPAPZCQOZBNGS-OKYWKRKTSA-N
> <FORMULA>
C72H116O39
> <MOLECULAR_WEIGHT>
1605.681
> <EXACT_MASS>
1604.709373915
> <JCHEM_ACCEPTOR_COUNT>
38
> <JCHEM_ATOM_COUNT>
227
> <JCHEM_AVERAGE_POLARIZABILITY>
161.43285068207553
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5S,6S)-6-{[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-8a-({[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-0.46
> <JCHEM_LOGP>
-5.977973995999999
> <ALOGPS_LOGS>
-2.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.592163253662426
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5010705041711176
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9473496627013462
> <JCHEM_POLAR_SURFACE_AREA>
628.6500000000003
> <JCHEM_REFRACTIVITY>
360.4028999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.34e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6S)-6-{[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-8a-({[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0076767 (Ladyginoside E)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 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 11.397 -2.103 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 12.650 -1.380 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.742 2.920 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.510 3.643 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.516 -0.564 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.746 -1.897 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.056 -3.231 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.826 -1.897 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.056 -0.564 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 -6.366 -1.897 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.366 -4.565 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -7.136 -3.231 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -8.676 -3.231 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.446 -4.565 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.676 -5.898 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.136 -5.898 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.366 -7.232 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -9.446 -7.232 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -10.986 -4.565 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -9.446 -1.897 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -10.986 -1.897 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.746 -4.565 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.516 -5.898 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -0.206 -4.565 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 3.644 -0.564 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 10.574 3.437 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 12.114 3.437 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 12.884 4.771 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 12.114 6.105 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 12.884 7.438 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 14.424 7.438 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 15.194 6.105 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 14.424 4.771 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 15.194 3.437 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 16.734 6.105 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 15.194 8.772 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 12.114 8.772 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 12.884 10.106 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 12.114 11.439 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 10.574 11.439 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 9.804 12.773 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 10.574 14.107 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 12.114 14.107 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 12.884 12.773 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 14.424 12.773 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 12.884 15.440 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 9.804 15.440 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 10.574 16.774 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 12.114 16.774 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 12.884 18.108 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 12.114 19.442 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 10.574 19.442 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 9.804 18.108 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 8.264 18.108 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 9.804 20.775 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 12.884 20.775 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 14.424 18.108 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 15.194 19.442 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 8.264 12.773 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 7.494 14.107 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 5.954 14.107 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 5.184 12.773 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 3.644 12.773 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 2.874 14.107 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 3.644 15.440 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 5.184 15.440 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 2.874 16.774 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 1.334 16.774 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 0.564 18.108 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -0.976 18.108 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -1.746 19.442 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -0.976 20.775 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 0.564 20.775 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 1.334 19.442 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 1.334 22.109 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 0.564 23.443 0.000 0.00 0.00 O+0 HETATM 106 O UNK 0 -1.746 22.109 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 -3.286 19.442 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 -1.746 16.774 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 1.334 14.107 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 2.874 11.439 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 5.954 11.439 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 12 CONECT 3 2 4 9 54 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 1 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 3 10 CONECT 10 9 11 CONECT 11 10 12 16 53 CONECT 12 11 2 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 11 17 52 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 15 21 51 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 27 CONECT 24 23 19 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 23 28 CONECT 28 27 29 33 CONECT 29 28 30 CONECT 30 29 31 48 CONECT 31 30 32 36 CONECT 32 31 33 35 CONECT 33 32 28 34 CONECT 34 33 CONECT 35 32 CONECT 36 31 37 CONECT 37 36 38 42 CONECT 38 37 39 CONECT 39 38 40 46 CONECT 40 39 41 45 CONECT 41 40 42 44 CONECT 42 41 37 43 CONECT 43 42 CONECT 44 41 CONECT 45 40 CONECT 46 39 47 CONECT 47 46 CONECT 48 30 49 50 CONECT 49 48 CONECT 50 48 CONECT 51 20 CONECT 52 16 CONECT 53 11 CONECT 54 3 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 62 CONECT 58 57 59 CONECT 59 58 60 66 CONECT 60 59 61 65 CONECT 61 60 62 64 CONECT 62 61 57 63 CONECT 63 62 CONECT 64 61 CONECT 65 60 CONECT 66 59 67 CONECT 67 66 68 CONECT 68 67 69 73 CONECT 69 68 70 CONECT 70 69 71 88 CONECT 71 70 72 76 CONECT 72 71 73 75 CONECT 73 72 68 74 CONECT 74 73 CONECT 75 72 CONECT 76 71 77 CONECT 77 76 78 82 CONECT 78 77 79 CONECT 79 78 80 86 CONECT 80 79 81 85 CONECT 81 80 82 84 CONECT 82 81 77 83 CONECT 83 82 CONECT 84 81 CONECT 85 80 CONECT 86 79 87 CONECT 87 86 CONECT 88 70 89 CONECT 89 88 90 CONECT 90 89 91 95 CONECT 91 90 92 111 CONECT 92 91 93 110 CONECT 93 92 94 109 CONECT 94 93 95 96 CONECT 95 94 90 CONECT 96 94 97 CONECT 97 96 98 CONECT 98 97 99 103 CONECT 99 98 100 108 CONECT 100 99 101 107 CONECT 101 100 102 106 CONECT 102 101 103 104 CONECT 103 102 98 CONECT 104 102 105 CONECT 105 104 CONECT 106 101 CONECT 107 100 CONECT 108 99 CONECT 109 93 CONECT 110 92 CONECT 111 91 MASTER 0 0 0 0 0 0 0 0 111 0 244 0 END SMILES for NP0076767 (Ladyginoside E)CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H]([C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)C(O)=O)C(C)(C)[C@H]5CC[C@@]34C)[C@H]2C1)C(=O)O[C@H]1O[C@@H](CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI for NP0076767 (Ladyginoside E)InChI=1S/C72H116O39/c1-67(2)14-16-72(17-15-70(6)25(26(72)18-67)8-9-34-69(5)12-11-35(68(3,4)33(69)10-13-71(34,70)7)107-65-54(94)47(87)56(57(110-65)58(95)96)109-63-51(91)43(83)38(78)29(21-75)103-63)66(97)111-64-52(92)45(85)40(80)31(105-64)23-99-61-53(93)46(86)55(108-62-50(90)42(82)37(77)28(20-74)102-62)32(106-61)24-100-60-49(89)44(84)39(79)30(104-60)22-98-59-48(88)41(81)36(76)27(19-73)101-59/h8,26-57,59-65,73-94H,9-24H2,1-7H3,(H,95,96)/t26-,27+,28-,29-,30-,31+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,43-,44+,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-,59+,60-,61+,62+,63+,64-,65+,69+,70-,71-,72-/m1/s1 3D Structure for NP0076767 (Ladyginoside E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C72H116O39 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1605.6810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1604.70937 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5S,6S)-6-{[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-8a-({[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5S,6S)-6-{[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-8a-({[(2R,3S,4R,5R,6S)-6-({[(2S,3S,4R,5R,6R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4,5-dihydroxy-3-{[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1(C)CC[C@]2(CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H]([C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)C(O)=O)C(C)(C)[C@H]5CC[C@@]34C)[C@H]2C1)C(=O)O[C@H]1O[C@@H](CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H116O39/c1-67(2)14-16-72(17-15-70(6)25(26(72)18-67)8-9-34-69(5)12-11-35(68(3,4)33(69)10-13-71(34,70)7)107-65-54(94)47(87)56(57(110-65)58(95)96)109-63-51(91)43(83)38(78)29(21-75)103-63)66(97)111-64-52(92)45(85)40(80)31(105-64)23-99-61-53(93)46(86)55(108-62-50(90)42(82)37(77)28(20-74)102-62)32(106-61)24-100-60-49(89)44(84)39(79)30(104-60)22-98-59-48(88)41(81)36(76)27(19-73)101-59/h8,26-57,59-65,73-94H,9-24H2,1-7H3,(H,95,96)/t26-,27+,28-,29-,30-,31+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,43-,44+,45-,46-,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-,59+,60-,61+,62+,63+,64-,65+,69+,70-,71-,72-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LVPAPZCQOZBNGS-OKYWKRKTSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| 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 | 163104972 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
