Showing NP-Card for Songaroside A (NP0079306)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 00:20:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 00:20:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0079306 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Songaroside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,3R,4S,5S,6R)-3-{[(2R,3S,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl (4aS,6aR,6bR,8aR,9S,10R,12aS,12bR,14bS)-10-{[(2R,3R,4R,5R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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. Songaroside A is found in Buddleja officinalis . Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-3-{[(2R,3S,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl (4aS,6aR,6bR,8aR,9S,10R,12aS,12bR,14bS)-10-{[(2R,3R,4R,5R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 NP0079306 (Songaroside A)
Mrv1652304292202202D
115127 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
6.7766 -0.7392 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
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 1 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 1 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 2 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 1 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
-0.4553 2.3388 0.0000 O 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
-2.1730 -0.3020 0.0000 C 0 0 1 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 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 0.0000 C 0 0 0 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
-2.5855 -2.4454 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 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0605 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6480 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2980 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8855 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2980 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1230 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5355 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1230 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8855 3.2704 0.0000 C 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
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
7.7270 2.5559 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 3.9849 0.0000 C 0 0 1 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
6.4895 3.2704 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 2 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
6.4895 7.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 7.5572 0.0000 C 0 0 2 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 6.1283 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
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
5.2520 9.7006 0.0000 C 0 0 2 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
6.4895 10.4151 0.0000 C 0 0 1 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 8.9862 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
6.9020 11.1296 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
4.4270 9.7006 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
7.7270 6.8427 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
8.9645 3.2704 0.0000 O 0 0 0 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 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 C 0 0 0 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 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 1.1270 0.0000 C 0 0 2 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
9.3770 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6145 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3770 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3770 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -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
10.9556 0.7914 0.0000 O 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
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 1 0 0 0
24 26 1 6 0 0 0
26 27 1 0 0 0 0
23 28 1 1 0 0 0
29 28 1 1 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
33 34 1 0 0 0 0
29 34 1 0 0 0 0
32 35 1 1 0 0 0
31 36 1 1 0 0 0
30 37 1 1 0 0 0
38 37 1 6 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
42 43 1 0 0 0 0
38 43 1 0 0 0 0
43 44 1 1 0 0 0
42 45 1 1 0 0 0
41 46 1 6 0 0 0
47 46 1 1 0 0 0
47 48 1 0 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
47 52 1 0 0 0 0
52 53 1 1 0 0 0
51 54 1 6 0 0 0
50 55 1 1 0 0 0
49 56 1 6 0 0 0
40 57 1 1 0 0 0
20 58 1 1 0 0 0
16 59 1 6 0 0 0
11 60 1 6 0 0 0
3 61 1 6 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
64 63 1 1 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
68 69 1 0 0 0 0
64 69 1 0 0 0 0
68 70 1 6 0 0 0
70 71 1 0 0 0 0
72 71 1 1 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
72 77 1 0 0 0 0
76 78 1 1 0 0 0
78 79 1 0 0 0 0
75 80 1 6 0 0 0
81 80 1 6 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
81 86 1 0 0 0 0
85 87 1 6 0 0 0
84 88 1 6 0 0 0
83 89 1 6 0 0 0
82 90 1 1 0 0 0
74 91 1 1 0 0 0
73 92 1 6 0 0 0
67 93 1 1 0 0 0
66 94 1 6 0 0 0
65 95 1 1 0 0 0
96 95 1 1 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
96101 1 0 0 0 0
101102 1 6 0 0 0
103102 1 1 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
103108 1 0 0 0 0
107109 1 1 0 0 0
109110 1 0 0 0 0
106111 1 1 0 0 0
105112 1 1 0 0 0
104113 1 6 0 0 0
100114 1 6 0 0 0
99115 1 1 0 0 0
M END
3D MOL for NP0079306 (Songaroside A)
RDKit 3D
239251 0 0 0 0 0 0 0 0999 V2000
-8.2959 1.1799 3.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3418 -0.1828 4.0031 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5309 -1.0239 3.3198 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6229 -2.3754 3.5979 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6840 -3.0982 2.4444 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6603 -3.9196 2.1183 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9761 -5.3949 2.0504 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7871 -5.8523 3.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0671 -7.2355 3.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8173 -6.1676 2.0743 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7496 -5.5997 1.4533 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8817 -4.9086 2.2871 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5367 -5.3099 2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 -4.4337 3.1056 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3196 -4.7133 2.9134 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1612 -3.6338 2.2495 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3820 -3.5755 1.6159 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4826 -3.4950 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3662 -3.5693 -0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 -3.3175 -0.5154 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9151 -4.0296 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4507 -3.2320 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1212 -1.9858 0.8379 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5457 -2.4063 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2569 -1.0254 1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4397 -1.3856 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 -1.8132 -0.5358 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3676 -1.1919 -1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5946 -0.1239 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9942 0.4195 -2.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2302 0.5260 -3.7292 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3675 1.7596 -4.5532 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9239 2.8662 -3.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5875 1.8455 -5.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2334 2.5104 -6.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 3.6926 -6.4999 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2208 4.6126 -6.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1020 5.8083 -6.6192 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9924 5.7667 -7.5847 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 6.8146 -8.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2263 8.1486 -7.8026 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1247 8.5409 -7.7924 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8268 8.2650 -6.4228 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1046 9.2318 -5.7392 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7851 6.9443 -5.6837 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5177 6.8156 -5.1429 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3343 6.6535 -3.8252 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2523 5.3987 -3.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6408 5.4780 -3.5352 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2296 4.1252 -3.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1020 6.0105 -2.1596 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4484 6.2380 -2.2466 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2024 5.4193 -1.4024 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9932 4.5567 -2.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5554 3.5501 -1.3874 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5875 2.5124 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3568 4.0683 -0.2263 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6439 3.5379 -0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4211 5.5811 -0.3293 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1464 6.1128 0.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0517 6.1753 -0.4205 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1866 7.5154 -0.7708 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2347 7.2151 -1.9199 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1995 6.9250 -1.0275 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 7.6719 -3.2391 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1032 8.8562 -2.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1997 3.1740 -5.6093 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6761 4.3362 -4.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4023 2.9295 -6.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1460 2.0490 -7.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8478 2.0255 -4.7630 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6322 0.7723 -5.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3571 -0.4061 -4.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8670 -0.7374 -4.1426 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5858 -1.2953 -5.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4762 -1.7519 -3.1049 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1044 -2.3550 -3.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3362 -2.9777 -2.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7318 -3.8668 -1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1497 -2.4901 3.2768 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1713 -2.9405 4.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 -2.3918 5.2420 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8328 -1.2910 6.0422 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2363 -1.5975 6.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0190 -2.8741 7.6209 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8011 -3.9203 7.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4485 -3.2582 7.5975 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1536 -2.3301 8.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0079306 (Songaroside A)
Mrv1652304292202202D
115127 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
6.7766 -0.7392 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
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 1 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
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1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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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
7.7270 2.5559 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 3.9849 0.0000 C 0 0 1 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
6.4895 3.2704 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 2 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
6.4895 7.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6645 7.5572 0.0000 C 0 0 2 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 6.1283 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
5.2520 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.6645 10.4151 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
6.9020 9.7006 0.0000 C 0 0 1 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
7.7270 9.7006 0.0000 C 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
5.2520 11.1296 0.0000 O 0 0 0 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
6.9020 8.2717 0.0000 O 0 0 0 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
8.1395 4.6993 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 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 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 C 0 0 0 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 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3770 1.1270 0.0000 C 0 0 2 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
9.3770 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6145 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3770 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3770 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 -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
10.9556 0.7914 0.0000 O 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
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 1 0 0 0
24 26 1 6 0 0 0
26 27 1 0 0 0 0
23 28 1 1 0 0 0
29 28 1 1 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
33 34 1 0 0 0 0
29 34 1 0 0 0 0
32 35 1 1 0 0 0
31 36 1 1 0 0 0
30 37 1 1 0 0 0
38 37 1 6 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
42 43 1 0 0 0 0
38 43 1 0 0 0 0
43 44 1 1 0 0 0
42 45 1 1 0 0 0
41 46 1 6 0 0 0
47 46 1 1 0 0 0
47 48 1 0 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
47 52 1 0 0 0 0
52 53 1 1 0 0 0
51 54 1 6 0 0 0
50 55 1 1 0 0 0
49 56 1 6 0 0 0
40 57 1 1 0 0 0
20 58 1 1 0 0 0
16 59 1 6 0 0 0
11 60 1 6 0 0 0
3 61 1 6 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
64 63 1 1 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
68 69 1 0 0 0 0
64 69 1 0 0 0 0
68 70 1 6 0 0 0
70 71 1 0 0 0 0
72 71 1 1 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
72 77 1 0 0 0 0
76 78 1 1 0 0 0
78 79 1 0 0 0 0
75 80 1 6 0 0 0
81 80 1 6 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
81 86 1 0 0 0 0
85 87 1 6 0 0 0
84 88 1 6 0 0 0
83 89 1 6 0 0 0
82 90 1 1 0 0 0
74 91 1 1 0 0 0
73 92 1 6 0 0 0
67 93 1 1 0 0 0
66 94 1 6 0 0 0
65 95 1 1 0 0 0
96 95 1 1 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
96101 1 0 0 0 0
101102 1 6 0 0 0
103102 1 1 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
105106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
103108 1 0 0 0 0
107109 1 1 0 0 0
109110 1 0 0 0 0
106111 1 1 0 0 0
105112 1 1 0 0 0
104113 1 6 0 0 0
100114 1 6 0 0 0
99115 1 1 0 0 0
M END
> <DATABASE_ID>
NP0079306
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](O)[C@H](O)CO[C@@H]3O[C@@H]3CC[C@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)O[C@H]4O[C@H](CO[C@H]5O[C@@H](CO)[C@H](O[C@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@H]4OC[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@]3(C)CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C76H124O39/c1-27-40(82)46(88)52(94)63(103-27)110-57-29(3)105-65(56(98)50(57)92)112-59-42(84)32(80)23-100-67(59)109-39-13-14-72(6)37(73(39,7)26-79)12-15-75(9)38(72)11-10-30-31-20-71(4,5)16-18-76(31,19-17-74(30,75)8)70(99)115-69-61(114-68-60(43(85)33(81)24-101-68)113-66-54(96)48(90)44(86)34(21-77)106-66)49(91)45(87)36(108-69)25-102-62-55(97)51(93)58(35(22-78)107-62)111-64-53(95)47(89)41(83)28(2)104-64/h10,27-29,31-69,77-98H,11-26H2,1-9H3/t27-,28-,29-,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-,58-,59+,60-,61+,62-,63-,64+,65-,66-,67+,68+,69+,72+,73+,74-,75+,76-/m0/s1
> <INCHI_KEY>
YPPZNCHAPADHEU-HEVCLDAYSA-N
> <FORMULA>
C76H124O39
> <MOLECULAR_WEIGHT>
1661.789
> <EXACT_MASS>
1660.771974173
> <JCHEM_ACCEPTOR_COUNT>
38
> <JCHEM_ATOM_COUNT>
239
> <JCHEM_AVERAGE_POLARIZABILITY>
169.28106347175597
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-3-{[(2R,3S,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl (4aS,6aR,6bR,8aR,9S,10R,12aS,12bR,14bS)-10-{[(2R,3R,4R,5R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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>
-0.05
> <JCHEM_LOGP>
-4.948455552333339
> <ALOGPS_LOGS>
-2.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
13
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.00209584949568
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.613532969318696
> <JCHEM_PKA_STRONGEST_BASIC>
-3.68337113300744
> <JCHEM_POLAR_SURFACE_AREA>
609.8100000000003
> <JCHEM_REFRACTIVITY>
378.16739999999976
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.01e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-3-{[(2R,3S,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl (4aS,6aR,6bR,8aR,9S,10R,12aS,12bR,14bS)-10-{[(2R,3R,4R,5R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0079306 (Songaroside 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 12.650 -1.380 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 11.397 -2.103 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 -0.850 4.366 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -1.746 0.770 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.516 -0.564 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.056 -0.564 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.826 -1.897 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.056 -3.231 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.746 -1.897 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -6.366 -1.897 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -6.366 0.770 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -7.136 -0.564 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -8.676 -0.564 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.446 0.770 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.676 2.104 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.136 2.104 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -6.366 3.437 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -9.446 3.437 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -10.986 0.770 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -11.756 2.104 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -10.986 3.437 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -11.756 4.771 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -13.296 4.771 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -14.066 3.437 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -13.296 2.104 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -14.066 0.770 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -15.606 3.437 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -14.066 6.105 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -10.986 6.105 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.446 -1.897 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 3.644 -0.564 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 10.574 3.437 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 9.804 4.771 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 12.114 3.437 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 12.884 4.771 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 14.424 4.771 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 15.194 6.105 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 14.424 7.438 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 12.884 7.438 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 12.114 6.105 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 12.114 8.772 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 12.884 10.106 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 12.114 11.439 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 C UNK 0 12.114 14.107 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 10.574 14.107 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 9.804 12.773 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 10.574 11.439 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 8.264 12.773 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 7.494 14.107 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 9.804 15.440 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 10.574 16.774 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 C UNK 0 10.574 19.442 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 12.114 19.442 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 12.884 18.108 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 12.114 16.774 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 14.424 18.108 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 12.884 20.775 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 9.804 20.775 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 8.264 18.108 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 12.884 15.440 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 14.424 12.773 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 15.194 8.772 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 16.734 6.105 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 15.194 3.437 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 16.734 3.437 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 17.504 4.771 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 19.044 4.771 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 19.814 3.437 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 17.504 2.104 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 16.734 0.770 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 17.504 -0.564 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 19.044 -0.564 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 19.814 -1.897 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 19.044 -3.231 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 17.504 -3.231 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 16.734 -1.897 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 16.734 -4.565 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 17.504 -5.898 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 19.814 -4.565 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 21.354 -1.897 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 19.814 0.770 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 20.451 1.477 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 21.354 3.437 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 12 CONECT 3 2 4 9 61 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 60 CONECT 12 11 2 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 11 17 59 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 15 21 58 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 28 CONECT 24 23 19 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 CONECT 28 23 29 CONECT 29 28 30 34 CONECT 30 29 31 37 CONECT 31 30 32 36 CONECT 32 31 33 35 CONECT 33 32 34 CONECT 34 33 29 CONECT 35 32 CONECT 36 31 CONECT 37 30 38 CONECT 38 37 39 43 CONECT 39 38 40 CONECT 40 39 41 57 CONECT 41 40 42 46 CONECT 42 41 43 45 CONECT 43 42 38 44 CONECT 44 43 CONECT 45 42 CONECT 46 41 47 CONECT 47 46 48 52 CONECT 48 47 49 CONECT 49 48 50 56 CONECT 50 49 51 55 CONECT 51 50 52 54 CONECT 52 51 47 53 CONECT 53 52 CONECT 54 51 CONECT 55 50 CONECT 56 49 CONECT 57 40 CONECT 58 20 CONECT 59 16 CONECT 60 11 CONECT 61 3 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 65 69 CONECT 65 64 66 95 CONECT 66 65 67 94 CONECT 67 66 68 93 CONECT 68 67 69 70 CONECT 69 68 64 CONECT 70 68 71 CONECT 71 70 72 CONECT 72 71 73 77 CONECT 73 72 74 92 CONECT 74 73 75 91 CONECT 75 74 76 80 CONECT 76 75 77 78 CONECT 77 76 72 CONECT 78 76 79 CONECT 79 78 CONECT 80 75 81 CONECT 81 80 82 86 CONECT 82 81 83 90 CONECT 83 82 84 89 CONECT 84 83 85 88 CONECT 85 84 86 87 CONECT 86 85 81 CONECT 87 85 CONECT 88 84 CONECT 89 83 CONECT 90 82 CONECT 91 74 CONECT 92 73 CONECT 93 67 CONECT 94 66 CONECT 95 65 96 CONECT 96 95 97 101 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 115 CONECT 100 99 101 114 CONECT 101 100 96 102 CONECT 102 101 103 CONECT 103 102 104 108 CONECT 104 103 105 113 CONECT 105 104 106 112 CONECT 106 105 107 111 CONECT 107 106 108 109 CONECT 108 107 103 CONECT 109 107 110 CONECT 110 109 CONECT 111 106 CONECT 112 105 CONECT 113 104 CONECT 114 100 CONECT 115 99 MASTER 0 0 0 0 0 0 0 0 115 0 254 0 END SMILES for NP0079306 (Songaroside A)C[C@@H]1O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](O)[C@H](O)CO[C@@H]3O[C@@H]3CC[C@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)O[C@H]4O[C@H](CO[C@H]5O[C@@H](CO)[C@H](O[C@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@H]4OC[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@]3(C)CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O INCHI for NP0079306 (Songaroside A)InChI=1S/C76H124O39/c1-27-40(82)46(88)52(94)63(103-27)110-57-29(3)105-65(56(98)50(57)92)112-59-42(84)32(80)23-100-67(59)109-39-13-14-72(6)37(73(39,7)26-79)12-15-75(9)38(72)11-10-30-31-20-71(4,5)16-18-76(31,19-17-74(30,75)8)70(99)115-69-61(114-68-60(43(85)33(81)24-101-68)113-66-54(96)48(90)44(86)34(21-77)106-66)49(91)45(87)36(108-69)25-102-62-55(97)51(93)58(35(22-78)107-62)111-64-53(95)47(89)41(83)28(2)104-64/h10,27-29,31-69,77-98H,11-26H2,1-9H3/t27-,28-,29-,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-,58-,59+,60-,61+,62-,63-,64+,65-,66-,67+,68+,69+,72+,73+,74-,75+,76-/m0/s1 3D Structure for NP0079306 (Songaroside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C76H124O39 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1661.7890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1660.77197 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5S,6R)-3-{[(2R,3S,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl (4aS,6aR,6bR,8aR,9S,10R,12aS,12bR,14bS)-10-{[(2R,3R,4R,5R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 | (2R,3R,4S,5S,6R)-3-{[(2R,3S,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-({[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxyoxan-2-yl (4aS,6aR,6bR,8aR,9S,10R,12aS,12bR,14bS)-10-{[(2R,3R,4R,5R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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](C)O[C@@H](O[C@@H]3[C@H](O)[C@H](O)CO[C@@H]3O[C@@H]3CC[C@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@]54C)C(=O)O[C@H]4O[C@H](CO[C@H]5O[C@@H](CO)[C@H](O[C@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O[C@H]4OC[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@]3(C)CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H124O39/c1-27-40(82)46(88)52(94)63(103-27)110-57-29(3)105-65(56(98)50(57)92)112-59-42(84)32(80)23-100-67(59)109-39-13-14-72(6)37(73(39,7)26-79)12-15-75(9)38(72)11-10-30-31-20-71(4,5)16-18-76(31,19-17-74(30,75)8)70(99)115-69-61(114-68-60(43(85)33(81)24-101-68)113-66-54(96)48(90)44(86)34(21-77)106-66)49(91)45(87)36(108-69)25-102-62-55(97)51(93)58(35(22-78)107-62)111-64-53(95)47(89)41(83)28(2)104-64/h10,27-29,31-69,77-98H,11-26H2,1-9H3/t27-,28-,29-,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-,58-,59+,60-,61+,62-,63-,64+,65-,66-,67+,68+,69+,72+,73+,74-,75+,76-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YPPZNCHAPADHEU-HEVCLDAYSA-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 | 162804298 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
