Showing NP-Card for Gleditsioside A (NP0082326)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 03:21:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 03:21:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0082326 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gleditsioside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate 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. Gleditsioside A is found in Gleditsia sinensis . Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0082326 (Gleditsioside A)
Mrv1652304292205212D
113124 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 2 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 2 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 1 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 2 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 2 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 1 0 0 0 0 0 0 0 0 0
-2.1730 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5855 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1730 -0.3020 0.0000 C 0 0 1 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
-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
-0.9355 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9355 -5.3033 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4105 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8230 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4105 -6.7322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5855 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -4.5888 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 2 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 1 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1395 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 C 0 0 1 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 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6145 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 0.4125 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 0 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
6.9020 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 8.9862 0.0000 C 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
7.3145 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 10.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 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 6 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 6 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 6 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 1 0 0 0
32 35 1 6 0 0 0
31 36 1 1 0 0 0
30 37 1 6 0 0 0
37 38 1 0 0 0 0
39 38 1 6 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
39 44 1 0 0 0 0
42 45 1 1 0 0 0
41 46 1 6 0 0 0
40 47 1 1 0 0 0
48 47 1 6 0 0 0
48 49 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
48 53 1 0 0 0 0
51 54 1 1 0 0 0
50 55 1 6 0 0 0
49 56 1 1 0 0 0
20 57 1 6 0 0 0
16 58 1 6 0 0 0
11 59 1 1 0 0 0
3 60 1 6 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
63 62 1 6 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 1 0 0 0
70 69 1 6 0 0 0
70 71 1 0 0 0 0
71 72 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
70 75 1 0 0 0 0
74 76 1 1 0 0 0
73 77 1 6 0 0 0
78 77 1 1 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
82 83 1 0 0 0 0
78 83 1 0 0 0 0
83 84 1 6 0 0 0
82 85 1 1 0 0 0
86 85 1 1 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
86 91 1 0 0 0 0
91 92 1 6 0 0 0
90 93 1 1 0 0 0
89 94 1 6 0 0 0
81 95 1 6 0 0 0
72 96 1 1 0 0 0
71 97 1 1 0 0 0
67 98 1 6 0 0 0
66 99 1 1 0 0 0
65100 1 6 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 2 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
108111 1 1 0 0 0
108112 1 1 0 0 0
104113 1 0 0 0 0
M END
3D MOL for NP0082326 (Gleditsioside A)
RDKit 3D
237248 0 0 0 0 0 0 0 0999 V2000
0.2557 2.4935 3.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5962 3.3907 4.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9957 4.4985 3.2522 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3386 4.9434 2.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8551 4.0909 2.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4650 5.6648 4.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7783 5.4313 4.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9111 5.1879 3.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9762 5.9916 3.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9828 7.1706 4.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0796 5.7717 2.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0319 6.5814 2.8668 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1677 4.6857 2.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2680 4.5185 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1260 3.2913 0.3237 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2419 2.0732 0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4678 1.1586 0.2800 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2694 -0.0358 1.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0943 -0.4073 1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1481 0.4510 1.2994 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7128 -1.5946 2.4138 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5266 -1.4706 3.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2076 -0.1854 4.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8005 -0.0808 4.8938 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8259 -0.1495 6.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0381 1.0774 4.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1094 -1.3713 4.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2555 -1.3738 2.9190 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4617 -2.2645 2.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7671 -1.7628 1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9632 -2.6629 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4046 -3.6236 1.1760 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9417 -4.2012 0.8275 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9662 -5.1608 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8982 -3.0795 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3098 -2.3427 1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4492 -3.2996 2.3125 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4207 -3.1048 1.3299 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2912 -2.0423 1.6857 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9708 -0.9338 0.9349 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9015 -0.0109 0.6089 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4532 0.7584 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2731 1.7847 -1.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7983 2.4214 -2.1651 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7964 2.5846 -3.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9279 3.1304 -2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6699 4.2007 -1.4810 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6335 5.1977 -1.6212 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3115 4.8367 -1.7025 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0848 5.7012 -0.6359 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2260 3.8180 -1.8386 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4339 4.1833 -2.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 4.2661 -2.6119 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4936 3.1607 -3.2841 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0981 3.4933 -4.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7907 4.2817 -4.5422 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3145 3.4863 -4.3492 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9123 5.2278 -3.3754 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3620 6.4761 -3.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 5.4983 -3.0407 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3356 6.4748 -2.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2595 -0.5668 0.2956 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1498 0.4751 0.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6957 -1.3834 1.4896 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9237 -1.9846 1.1285 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6745 -2.4941 1.6416 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0689 -3.1999 2.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8899 -4.6763 2.4344 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7262 -5.7323 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9990 -4.9923 3.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 -4.7116 2.1621 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6278 -5.8863 2.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8094 -5.4520 2.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4347 -4.5478 1.7166 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9890 -5.5581 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5670 -3.7301 2.2766 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8005 -4.1322 3.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9385 -3.9692 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9314 -2.9063 1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7449 0.9047 -1.1475 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5487 0.4764 -1.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7071 -0.5333 -2.6891 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9733 -1.6267 -2.2348 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5092 -2.4815 -3.1961 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5525 -3.1587 -4.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4277 -1.9052 -4.0567 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1959 -2.4058 -3.7334 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 -2.8900 -4.8229 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3206 -4.2946 -4.7948 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1599 -4.6275 -6.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
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103227 1 0
104228 1 1
105229 1 0
M END
3D SDF for NP0082326 (Gleditsioside A)
Mrv1652304292205212D
113124 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 2 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 2 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 1 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 2 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
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0.3020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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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 2 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 1 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1395 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 C 0 0 1 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 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6145 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6770 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 0.4125 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 0 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
6.9020 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 8.9862 0.0000 C 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
7.3145 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 10.1131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 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 6 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 6 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 6 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 1 0 0 0
32 35 1 6 0 0 0
31 36 1 1 0 0 0
30 37 1 6 0 0 0
37 38 1 0 0 0 0
39 38 1 6 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
39 44 1 0 0 0 0
42 45 1 1 0 0 0
41 46 1 6 0 0 0
40 47 1 1 0 0 0
48 47 1 6 0 0 0
48 49 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
48 53 1 0 0 0 0
51 54 1 1 0 0 0
50 55 1 6 0 0 0
49 56 1 1 0 0 0
20 57 1 6 0 0 0
16 58 1 6 0 0 0
11 59 1 1 0 0 0
3 60 1 6 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
63 62 1 6 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 1 0 0 0
70 69 1 6 0 0 0
70 71 1 0 0 0 0
71 72 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
70 75 1 0 0 0 0
74 76 1 1 0 0 0
73 77 1 6 0 0 0
78 77 1 1 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
82 83 1 0 0 0 0
78 83 1 0 0 0 0
83 84 1 6 0 0 0
82 85 1 1 0 0 0
86 85 1 1 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
86 91 1 0 0 0 0
91 92 1 6 0 0 0
90 93 1 1 0 0 0
89 94 1 6 0 0 0
81 95 1 6 0 0 0
72 96 1 1 0 0 0
71 97 1 1 0 0 0
67 98 1 6 0 0 0
66 99 1 1 0 0 0
65100 1 6 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 2 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 2 0 0 0 0
108111 1 1 0 0 0
108112 1 1 0 0 0
104113 1 0 0 0 0
M END
> <DATABASE_ID>
NP0082326
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)C(\C)=C\CC[C@](C)(O)C=C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C78H124O35/c1-12-74(8,98)19-13-14-33(2)63(96)99-31-41-50(87)52(89)62(112-67-57(94)53(90)59(34(3)105-67)109-66-58(95)60(40(82)30-102-66)110-64-54(91)46(83)37(79)27-100-64)70(107-41)113-71(97)78-24-22-72(4,5)26-36(78)35-15-16-44-75(9)20-18-45(73(6,7)43(75)17-21-77(44,11)76(35,10)23-25-78)108-68-56(93)51(88)49(86)42(106-68)32-104-69-61(48(85)39(81)29-103-69)111-65-55(92)47(84)38(80)28-101-65/h12,14-15,34,36-62,64-70,79-95,98H,1,13,16-32H2,2-11H3/b33-14+/t34-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57+,58+,59-,60-,61+,62+,64-,65-,66-,67-,68-,69-,70-,74+,75-,76+,77+,78-/m0/s1
> <INCHI_KEY>
PSWTYKAGISJRNR-CFTVHZMNSA-N
> <FORMULA>
C78H124O35
> <MOLECULAR_WEIGHT>
1621.815
> <EXACT_MASS>
1620.792315693
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
237
> <JCHEM_AVERAGE_POLARIZABILITY>
170.36135158960434
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
1.40
> <JCHEM_LOGP>
0.006990710333336203
> <ALOGPS_LOGS>
-3.35
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.994012846901164
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.612020971452619
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6795685621561445
> <JCHEM_POLAR_SURFACE_AREA>
536.7300000000002
> <JCHEM_REFRACTIVITY>
383.57339999999976
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.32e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0082326 (Gleditsioside A)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-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 -1.746 -4.565 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.516 -5.898 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.746 -7.232 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.516 -8.566 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.746 -9.899 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.206 -9.899 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 0.564 -8.566 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -0.206 -7.232 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 0.564 -11.233 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -2.516 -11.233 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -4.056 -8.566 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.826 -9.899 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.366 -9.899 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.136 -11.233 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.366 -12.567 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.826 -12.567 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.056 -11.233 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -7.136 -13.900 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -8.676 -11.233 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -7.136 -8.566 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 3.644 -0.564 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 10.574 3.437 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 12.114 3.437 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 12.884 4.771 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 12.114 6.105 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 12.884 7.438 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 14.424 7.438 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 15.194 6.105 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 14.424 4.771 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 15.194 3.437 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 16.734 3.437 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 17.504 2.104 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 19.814 3.437 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 19.044 4.771 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 17.504 4.771 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 19.814 6.105 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 21.354 3.437 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 22.124 2.104 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 21.354 0.770 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 22.124 -0.564 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 23.664 -0.564 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 24.434 0.770 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 23.664 2.104 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 24.434 3.437 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 25.974 0.770 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 26.744 -0.564 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 25.974 -1.897 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 26.744 -3.231 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 28.284 -3.231 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 29.054 -1.897 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 28.284 -0.564 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 29.054 0.770 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 30.594 -1.897 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 29.054 -4.565 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 24.434 -1.897 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 19.814 0.770 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 16.734 0.770 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 16.734 6.105 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 15.194 8.772 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 12.114 8.772 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 12.884 10.106 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 12.114 11.439 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 10.574 11.439 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 12.884 12.773 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 12.114 14.107 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 12.884 15.440 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 12.114 16.774 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 12.884 18.108 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 13.654 19.442 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 15.194 19.442 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 11.550 18.878 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 14.217 17.338 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 14.424 12.773 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 12 CONECT 3 2 4 9 60 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 59 CONECT 12 11 2 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 11 17 58 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 15 21 57 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 37 CONECT 31 30 32 36 CONECT 32 31 33 35 CONECT 33 32 28 34 CONECT 34 33 CONECT 35 32 CONECT 36 31 CONECT 37 30 38 CONECT 38 37 39 CONECT 39 38 40 44 CONECT 40 39 41 47 CONECT 41 40 42 46 CONECT 42 41 43 45 CONECT 43 42 44 CONECT 44 43 39 CONECT 45 42 CONECT 46 41 CONECT 47 40 48 CONECT 48 47 49 53 CONECT 49 48 50 56 CONECT 50 49 51 55 CONECT 51 50 52 54 CONECT 52 51 53 CONECT 53 52 48 CONECT 54 51 CONECT 55 50 CONECT 56 49 CONECT 57 20 CONECT 58 16 CONECT 59 11 CONECT 60 3 61 62 CONECT 61 60 CONECT 62 60 63 CONECT 63 62 64 68 CONECT 64 63 65 CONECT 65 64 66 100 CONECT 66 65 67 99 CONECT 67 66 68 98 CONECT 68 67 63 69 CONECT 69 68 70 CONECT 70 69 71 75 CONECT 71 70 72 97 CONECT 72 71 73 96 CONECT 73 72 74 77 CONECT 74 73 75 76 CONECT 75 74 70 CONECT 76 74 CONECT 77 73 78 CONECT 78 77 79 83 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 95 CONECT 82 81 83 85 CONECT 83 82 78 84 CONECT 84 83 CONECT 85 82 86 CONECT 86 85 87 91 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 94 CONECT 90 89 91 93 CONECT 91 90 86 92 CONECT 92 91 CONECT 93 90 CONECT 94 89 CONECT 95 81 CONECT 96 72 CONECT 97 71 CONECT 98 67 CONECT 99 66 CONECT 100 65 101 CONECT 101 100 102 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 105 113 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 111 112 CONECT 109 108 110 CONECT 110 109 CONECT 111 108 CONECT 112 108 CONECT 113 104 MASTER 0 0 0 0 0 0 0 0 113 0 248 0 END SMILES for NP0082326 (Gleditsioside A)C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)C(\C)=C\CC[C@](C)(O)C=C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O INCHI for NP0082326 (Gleditsioside A)InChI=1S/C78H124O35/c1-12-74(8,98)19-13-14-33(2)63(96)99-31-41-50(87)52(89)62(112-67-57(94)53(90)59(34(3)105-67)109-66-58(95)60(40(82)30-102-66)110-64-54(91)46(83)37(79)27-100-64)70(107-41)113-71(97)78-24-22-72(4,5)26-36(78)35-15-16-44-75(9)20-18-45(73(6,7)43(75)17-21-77(44,11)76(35,10)23-25-78)108-68-56(93)51(88)49(86)42(106-68)32-104-69-61(48(85)39(81)29-103-69)111-65-55(92)47(84)38(80)28-101-65/h12,14-15,34,36-62,64-70,79-95,98H,1,13,16-32H2,2-11H3/b33-14+/t34-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57+,58+,59-,60-,61+,62+,64-,65-,66-,67-,68-,69-,70-,74+,75-,76+,77+,78-/m0/s1 3D Structure for NP0082326 (Gleditsioside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C78H124O35 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1621.8150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1620.79232 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-({[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)C(\C)=C\CC[C@](C)(O)C=C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C78H124O35/c1-12-74(8,98)19-13-14-33(2)63(96)99-31-41-50(87)52(89)62(112-67-57(94)53(90)59(34(3)105-67)109-66-58(95)60(40(82)30-102-66)110-64-54(91)46(83)37(79)27-100-64)70(107-41)113-71(97)78-24-22-72(4,5)26-36(78)35-15-16-44-75(9)20-18-45(73(6,7)43(75)17-21-77(44,11)76(35,10)23-25-78)108-68-56(93)51(88)49(86)42(106-68)32-104-69-61(48(85)39(81)29-103-69)111-65-55(92)47(84)38(80)28-101-65/h12,14-15,34,36-62,64-70,79-95,98H,1,13,16-32H2,2-11H3/b33-14+/t34-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57+,58+,59-,60-,61+,62+,64-,65-,66-,67-,68-,69-,70-,74+,75-,76+,77+,78-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PSWTYKAGISJRNR-CFTVHZMNSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163010914 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
