Showing NP-Card for Ternstroemiaside D (NP0026596)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:26:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:52:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0026596 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ternstroemiaside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ternstroemiaside D is found in Ternstroemia gymnanthera, Ternstroemia japonica and Ternstromia japonica. It was first documented in 2021 (PMID: 34130369). Based on a literature review a significant number of articles have been published on Ternstroemiaside D (PMID: 34130276) (PMID: 34130326) (PMID: 34130315) (PMID: 34130243). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0026596 (Ternstroemiaside D)
Mrv1652306192120263D
187196 0 0 0 0 999 V2000
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M END
3D MOL for NP0026596 (Ternstroemiaside D)
RDKit 3D
187196 0 0 0 0 0 0 0 0999 V2000
-1.9377 -4.2278 -7.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.2701 -4.1621 -7.0830 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2857 -3.3848 -6.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8193 -2.5064 -5.4047 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6733 -1.0578 -5.8908 C 0 0 2 0 0 0 0 0 0 0 0 0
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57152 1 0
M END
3D SDF for NP0026596 (Ternstroemiaside D)
Mrv1652306192120263D
187196 0 0 0 0 999 V2000
-1.9377 -4.2278 -7.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0360 -8.8779 -2.2758 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8541 -7.4527 -3.0011 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8287 -8.3653 -2.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3888 -6.0236 -2.9760 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5455 -5.9359 -3.8265 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1375 -3.2850 -7.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1519 -3.9824 -8.5338 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0805 -2.9493 -9.1755 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2171 -3.5941 -9.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5237 -4.9141 -9.5824 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7878 -4.1652 -10.5611 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5727 -5.8921 -8.8897 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8865 -6.6682 -9.8916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1685 -7.3846 -6.8736 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2357 -8.4646 -7.7402 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6976 -7.3280 -6.8400 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2113 -7.3880 -8.1766 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2010 -6.0726 -6.1186 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9786 -6.2303 -4.7115 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8017 -4.9260 -8.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 -3.3286 -8.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9986 -3.9637 -7.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6411 -4.0217 -5.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1648 -5.9007 -8.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8412 -4.6106 -8.6645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8441 -4.7213 -6.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8837 -2.7274 -5.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7662 -1.0125 -6.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8540 0.5130 -5.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3905 0.6573 -5.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6399 -1.1148 -4.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8431 -1.0499 -3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5270 -0.8942 -0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3128 0.9176 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2221 0.3298 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0941 1.4814 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 2.2320 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5010 1.5437 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4239 0.5200 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5043 -0.2014 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 -0.6500 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1589 -2.4590 2.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3373 -1.5655 3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 -0.7569 4.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0265 -1.1367 5.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9238 1.9322 4.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7194 0.3628 5.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2501 0.4435 3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1329 1.5111 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0799 3.4780 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4664 3.0653 2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7271 4.7943 3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1221 5.0389 6.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9790 4.0201 6.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3226 5.2736 5.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9599 7.8628 7.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6143 6.9077 7.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 7.5554 6.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2106 6.7219 6.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6959 5.4040 7.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3040 6.9922 7.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1260 4.4566 8.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4853 5.9582 9.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9522 4.0322 9.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2519 5.3843 8.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4740 2.7708 6.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2903 3.0146 8.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3415 4.1437 8.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3697 3.2378 7.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7246 2.6494 5.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4117 3.2433 4.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0344 1.7631 5.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6499 5.5650 5.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5203 5.9523 7.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5097 5.7021 8.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1888 7.9171 8.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3803 6.5507 6.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1723 6.7324 8.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 1.7444 8.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7747 2.3855 8.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6807 0.9313 6.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3766 0.2995 7.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7194 0.5938 4.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0467 2.0482 5.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5939 2.1591 3.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4697 -3.6717 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8669 -2.7277 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -3.6027 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 -2.6939 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 -1.5161 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 -3.0885 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0589 -3.1937 -4.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0091 -5.2651 -4.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2975 -6.7128 -3.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3764 -5.6991 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5004 -6.4424 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7919 -8.4764 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8149 -7.3894 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8059 -9.4702 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6710 -7.7812 -4.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6706 -8.1197 -2.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7301 -5.7724 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8055 -4.9935 -3.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7410 -4.5846 -7.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5655 -2.3718 -9.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4298 -2.2367 -8.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7149 -2.9057 -10.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2935 -5.4694 -10.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1403 -4.7821 -10.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1367 -6.5998 -8.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5470 -7.2464 -10.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2163 -7.6118 -5.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1871 -8.3121 -7.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0692 -8.2265 -6.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7109 -8.1152 -8.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2784 -5.9395 -6.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5633 -6.9339 -4.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
32 33 1 0 0 0 0
58 56 1 0 0 0 0
56 54 1 0 0 0 0
54 40 1 0 0 0 0
29 27 1 0 0 0 0
84 85 1 0 0 0 0
46 47 1 0 0 0 0
52 43 1 0 0 0 0
29 30 1 0 0 0 0
32 31 2 0 0 0 0
31 30 1 0 0 0 0
22 24 1 0 0 0 0
52 50 1 0 0 0 0
48 50 1 0 0 0 0
48 45 1 0 0 0 0
45 44 1 0 0 0 0
22 29 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
44 43 1 0 0 0 0
19 60 1 0 0 0 0
60 24 1 0 0 0 0
22 21 1 0 0 0 0
48 49 1 0 0 0 0
27 28 1 1 0 0 0
50 51 1 0 0 0 0
22 23 1 6 0 0 0
19 18 1 0 0 0 0
63 17 1 0 0 0 0
60 61 1 1 0 0 0
63 9 1 0 0 0 0
60 62 1 0 0 0 0
10 9 1 0 0 0 0
58 59 1 6 0 0 0
10 12 1 0 0 0 0
21 20 1 0 0 0 0
12 16 1 0 0 0 0
20 19 1 0 0 0 0
16 17 1 0 0 0 0
54 55 1 0 0 0 0
58 27 1 0 0 0 0
35 36 1 1 0 0 0
10 11 1 0 0 0 0
35 37 1 0 0 0 0
9 8 1 0 0 0 0
40 41 1 6 0 0 0
41 42 1 0 0 0 0
63 64 1 0 0 0 0
52 53 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
33 40 1 0 0 0 0
84 4 1 0 0 0 0
84 86 1 0 0 0 0
88 86 1 0 0 0 0
74 65 1 0 0 0 0
74 72 1 0 0 0 0
70 72 1 0 0 0 0
70 67 1 0 0 0 0
67 66 1 0 0 0 0
66 65 1 0 0 0 0
70 71 1 0 0 0 0
72 73 1 0 0 0 0
74 75 1 0 0 0 0
88 2 1 0 0 0 0
68 69 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
33 34 1 0 0 0 0
40 39 1 0 0 0 0
39 38 1 0 0 0 0
38 35 1 0 0 0 0
35 34 1 0 0 0 0
32 58 1 0 0 0 0
88 89 1 0 0 0 0
80 82 1 0 0 0 0
82 6 1 0 0 0 0
7 6 1 0 0 0 0
7 76 1 0 0 0 0
76 77 1 0 0 0 0
77 80 1 0 0 0 0
7 8 1 0 0 0 0
6 5 1 0 0 0 0
82 83 1 0 0 0 0
78 79 1 0 0 0 0
56 57 1 0 0 0 0
45 46 1 0 0 0 0
43 42 1 0 0 0 0
2 1 1 0 0 0 0
4 5 1 0 0 0 0
86 87 1 0 0 0 0
12 13 1 0 0 0 0
17 18 1 0 0 0 0
67 68 1 0 0 0 0
65 64 1 0 0 0 0
80 81 1 0 0 0 0
77 78 1 0 0 0 0
43138 1 1 0 0 0
48143 1 6 0 0 0
49144 1 0 0 0 0
50145 1 1 0 0 0
51146 1 0 0 0 0
52147 1 6 0 0 0
53148 1 0 0 0 0
46140 1 0 0 0 0
46141 1 0 0 0 0
45139 1 1 0 0 0
47142 1 0 0 0 0
89187 1 0 0 0 0
87185 1 0 0 0 0
4 94 1 6 0 0 0
88186 1 1 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
86184 1 1 0 0 0
84182 1 1 0 0 0
85183 1 0 0 0 0
2 93 1 1 0 0 0
17102 1 1 0 0 0
10 98 1 6 0 0 0
11 99 1 0 0 0 0
9 97 1 1 0 0 0
63162 1 6 0 0 0
12100 1 6 0 0 0
15101 1 0 0 0 0
33123 1 6 0 0 0
39134 1 0 0 0 0
39135 1 0 0 0 0
38132 1 0 0 0 0
38133 1 0 0 0 0
34124 1 0 0 0 0
34125 1 0 0 0 0
56151 1 1 0 0 0
54149 1 1 0 0 0
29119 1 6 0 0 0
31122 1 0 0 0 0
30120 1 0 0 0 0
30121 1 0 0 0 0
24111 1 1 0 0 0
25112 1 0 0 0 0
25113 1 0 0 0 0
26114 1 0 0 0 0
26115 1 0 0 0 0
21106 1 0 0 0 0
21107 1 0 0 0 0
28116 1 0 0 0 0
28117 1 0 0 0 0
28118 1 0 0 0 0
23108 1 0 0 0 0
23109 1 0 0 0 0
23110 1 0 0 0 0
61156 1 0 0 0 0
61157 1 0 0 0 0
61158 1 0 0 0 0
62159 1 0 0 0 0
62160 1 0 0 0 0
62161 1 0 0 0 0
59153 1 0 0 0 0
59154 1 0 0 0 0
59155 1 0 0 0 0
20104 1 0 0 0 0
20105 1 0 0 0 0
19103 1 1 0 0 0
55150 1 0 0 0 0
36126 1 0 0 0 0
36127 1 0 0 0 0
36128 1 0 0 0 0
37129 1 0 0 0 0
37130 1 0 0 0 0
37131 1 0 0 0 0
41136 1 0 0 0 0
41137 1 0 0 0 0
65163 1 6 0 0 0
70168 1 1 0 0 0
71169 1 0 0 0 0
72170 1 6 0 0 0
73171 1 0 0 0 0
74172 1 1 0 0 0
75173 1 0 0 0 0
68165 1 0 0 0 0
68166 1 0 0 0 0
67164 1 6 0 0 0
69167 1 0 0 0 0
81179 1 0 0 0 0
80178 1 6 0 0 0
7 96 1 1 0 0 0
78175 1 0 0 0 0
78176 1 0 0 0 0
77174 1 1 0 0 0
6 95 1 6 0 0 0
82180 1 1 0 0 0
83181 1 0 0 0 0
79177 1 0 0 0 0
57152 1 0 0 0 0
M END
> <DATABASE_ID>
NP0026596
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H98O29/c1-22-31(64)35(68)40(73)51(81-22)88-45-38(71)34(67)27(20-63)84-53(45)86-43-42(75)44(49(78)79)87-54(46(43)89-52-41(74)37(70)33(66)26(19-62)83-52)85-30-12-13-57(6)28(56(30,4)5)11-14-58(7)29(57)10-9-23-24-17-55(2,3)15-16-60(24,48(77)47(76)59(23,58)8)21-80-50-39(72)36(69)32(65)25(18-61)82-50/h9,22,24-48,50-54,61-77H,10-21H2,1-8H3,(H,78,79)/t22-,24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47-,48+,50+,51-,52-,53-,54+,57-,58+,59-,60+/m0/s1
> <INCHI_KEY>
LFZNECDOJAMMRE-VXOVMIOQSA-N
> <FORMULA>
C60H98O29
> <MOLECULAR_WEIGHT>
1283.415
> <EXACT_MASS>
1282.619377136
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
187
> <JCHEM_AVERAGE_POLARIZABILITY>
132.28965275901197
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aS,12aS,14aR,14bR)-7,8-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-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-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-0.17
> <JCHEM_LOGP>
-3.5144312600000016
> <ALOGPS_LOGS>
-2.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.80910896299265
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281554839818624
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228437821364
> <JCHEM_POLAR_SURFACE_AREA>
473.51000000000016
> <JCHEM_REFRACTIVITY>
296.7951999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.61e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aS,12aS,14aR,14bR)-7,8-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0026596 (Ternstroemiaside D)
RDKit 3D
187196 0 0 0 0 0 0 0 0999 V2000
-1.9377 -4.2278 -7.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4572 -4.7931 -6.5612 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0324 -4.9767 -6.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4194 -6.0492 -7.3621 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8496 -6.1694 -7.2544 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5435 -5.1552 -8.0193 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2701 -4.1621 -7.0830 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2857 -3.3848 -6.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8193 -2.5064 -5.4047 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6733 -1.0578 -5.8908 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7675 -0.2929 -5.3435 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3605 -0.4208 -5.4310 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1647 -0.9494 -6.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 -1.0234 -7.4408 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8815 -1.2737 -5.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0891 -0.5248 -4.0266 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8696 -1.4781 -3.3022 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1347 -1.8014 -2.1182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4356 -0.9968 -0.9716 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8328 0.4009 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0214 1.2670 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 0.6281 1.4396 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0525 0.6184 1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1151 -0.8101 1.5578 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7430 -1.4498 2.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 -0.6439 4.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9196 0.8577 4.1087 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5652 0.9124 4.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0531 1.4830 2.6663 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6135 2.9647 2.6625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9625 3.7317 3.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5173 3.2269 5.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0026596 (Ternstroemiaside D)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -1.938 -4.228 -7.895 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.457 -4.793 -6.561 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.032 -4.977 -6.555 0.00 0.00 O+0 HETATM 4 C UNK 0 0.419 -6.049 -7.362 0.00 0.00 C+0 HETATM 5 O UNK 0 1.850 -6.169 -7.254 0.00 0.00 O+0 HETATM 6 C UNK 0 2.543 -5.155 -8.019 0.00 0.00 C+0 HETATM 7 C UNK 0 3.270 -4.162 -7.083 0.00 0.00 C+0 HETATM 8 O UNK 0 2.286 -3.385 -6.401 0.00 0.00 O+0 HETATM 9 C UNK 0 2.819 -2.506 -5.405 0.00 0.00 C+0 HETATM 10 C UNK 0 2.673 -1.058 -5.891 0.00 0.00 C+0 HETATM 11 O UNK 0 3.768 -0.293 -5.343 0.00 0.00 O+0 HETATM 12 C UNK 0 1.361 -0.421 -5.431 0.00 0.00 C+0 HETATM 13 C UNK 0 0.165 -0.949 -6.223 0.00 0.00 C+0 HETATM 14 O UNK 0 0.115 -1.023 -7.441 0.00 0.00 O+0 HETATM 15 O UNK 0 -0.882 -1.274 -5.420 0.00 0.00 O+0 HETATM 16 O UNK 0 1.089 -0.525 -4.027 0.00 0.00 O+0 HETATM 17 C UNK 0 1.870 -1.478 -3.302 0.00 0.00 C+0 HETATM 18 O UNK 0 1.135 -1.801 -2.118 0.00 0.00 O+0 HETATM 19 C UNK 0 1.436 -0.997 -0.972 0.00 0.00 C+0 HETATM 20 C UNK 0 0.833 0.401 -1.123 0.00 0.00 C+0 HETATM 21 C UNK 0 1.021 1.267 0.121 0.00 0.00 C+0 HETATM 22 C UNK 0 0.496 0.628 1.440 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.052 0.618 1.367 0.00 0.00 C+0 HETATM 24 C UNK 0 1.115 -0.810 1.558 0.00 0.00 C+0 HETATM 25 C UNK 0 0.743 -1.450 2.910 0.00 0.00 C+0 HETATM 26 C UNK 0 1.322 -0.644 4.076 0.00 0.00 C+0 HETATM 27 C UNK 0 0.920 0.858 4.109 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.565 0.912 4.586 0.00 0.00 C+0 HETATM 29 C UNK 0 1.053 1.483 2.666 0.00 0.00 C+0 HETATM 30 C UNK 0 0.614 2.965 2.663 0.00 0.00 C+0 HETATM 31 C UNK 0 0.963 3.732 3.903 0.00 0.00 C+0 HETATM 32 C UNK 0 1.517 3.227 5.024 0.00 0.00 C+0 HETATM 33 C UNK 0 1.807 4.190 6.182 0.00 0.00 C+0 HETATM 34 C UNK 0 3.218 4.804 6.056 0.00 0.00 C+0 HETATM 35 C UNK 0 3.548 5.842 7.148 0.00 0.00 C+0 HETATM 36 C UNK 0 2.682 7.107 6.996 0.00 0.00 C+0 HETATM 37 C UNK 0 5.024 6.264 7.004 0.00 0.00 C+0 HETATM 38 C UNK 0 3.345 5.202 8.531 0.00 0.00 C+0 HETATM 39 C UNK 0 1.968 4.562 8.715 0.00 0.00 C+0 HETATM 40 C UNK 0 1.487 3.599 7.585 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.064 3.440 7.746 0.00 0.00 C+0 HETATM 42 O UNK 0 -0.717 4.707 7.631 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.137 4.608 7.792 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.716 3.838 6.741 0.00 0.00 O+0 HETATM 45 C UNK 0 -4.148 3.732 6.870 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.646 2.821 5.743 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.987 1.556 5.829 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.806 5.116 6.803 0.00 0.00 C+0 HETATM 49 O UNK 0 -6.216 5.028 7.010 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.200 6.027 7.872 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.731 7.352 7.714 0.00 0.00 O+0 HETATM 52 C UNK 0 -2.679 6.049 7.760 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.143 6.836 8.836 0.00 0.00 O+0 HETATM 54 C UNK 0 2.116 2.188 7.741 0.00 0.00 C+0 HETATM 55 O UNK 0 3.545 2.206 7.833 0.00 0.00 O+0 HETATM 56 C UNK 0 1.717 1.203 6.615 0.00 0.00 C+0 HETATM 57 O UNK 0 2.470 -0.004 6.824 0.00 0.00 O+0 HETATM 58 C UNK 0 1.877 1.727 5.139 0.00 0.00 C+0 HETATM 59 C UNK 0 3.378 1.622 4.718 0.00 0.00 C+0 HETATM 60 C UNK 0 0.935 -1.748 0.308 0.00 0.00 C+0 HETATM 61 C UNK 0 1.835 -3.006 0.474 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.502 -2.280 0.124 0.00 0.00 C+0 HETATM 63 C UNK 0 2.055 -2.781 -4.098 0.00 0.00 C+0 HETATM 64 O UNK 0 2.822 -3.735 -3.331 0.00 0.00 O+0 HETATM 65 C UNK 0 2.280 -5.057 -3.428 0.00 0.00 C+0 HETATM 66 O UNK 0 1.144 -5.188 -2.577 0.00 0.00 O+0 HETATM 67 C UNK 0 0.564 -6.497 -2.655 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.724 -6.539 -1.820 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.453 -7.751 -2.025 0.00 0.00 O+0 HETATM 70 C UNK 0 1.573 -7.553 -2.171 0.00 0.00 C+0 HETATM 71 O UNK 0 1.036 -8.878 -2.276 0.00 0.00 O+0 HETATM 72 C UNK 0 2.854 -7.453 -3.001 0.00 0.00 C+0 HETATM 73 O UNK 0 3.829 -8.365 -2.471 0.00 0.00 O+0 HETATM 74 C UNK 0 3.389 -6.024 -2.976 0.00 0.00 C+0 HETATM 75 O UNK 0 4.545 -5.936 -3.826 0.00 0.00 O+0 HETATM 76 O UNK 0 4.138 -3.285 -7.799 0.00 0.00 O+0 HETATM 77 C UNK 0 5.152 -3.982 -8.534 0.00 0.00 C+0 HETATM 78 C UNK 0 6.080 -2.949 -9.175 0.00 0.00 C+0 HETATM 79 O UNK 0 7.217 -3.594 -9.743 0.00 0.00 O+0 HETATM 80 C UNK 0 4.524 -4.914 -9.582 0.00 0.00 C+0 HETATM 81 O UNK 0 3.788 -4.165 -10.561 0.00 0.00 O+0 HETATM 82 C UNK 0 3.573 -5.892 -8.890 0.00 0.00 C+0 HETATM 83 O UNK 0 2.886 -6.668 -9.892 0.00 0.00 O+0 HETATM 84 C UNK 0 -0.169 -7.385 -6.874 0.00 0.00 C+0 HETATM 85 O UNK 0 0.236 -8.465 -7.740 0.00 0.00 O+0 HETATM 86 C UNK 0 -1.698 -7.328 -6.840 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.211 -7.388 -8.177 0.00 0.00 O+0 HETATM 88 C UNK 0 -2.201 -6.073 -6.119 0.00 0.00 C+0 HETATM 89 O UNK 0 -1.979 -6.230 -4.712 0.00 0.00 O+0 HETATM 90 H UNK 0 -1.802 -4.926 -8.725 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.368 -3.329 -8.151 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.999 -3.964 -7.846 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.641 -4.022 -5.803 0.00 0.00 H+0 HETATM 94 H UNK 0 0.165 -5.901 -8.418 0.00 0.00 H+0 HETATM 95 H UNK 0 1.841 -4.611 -8.665 0.00 0.00 H+0 HETATM 96 H UNK 0 3.844 -4.721 -6.333 0.00 0.00 H+0 HETATM 97 H UNK 0 3.884 -2.727 -5.243 0.00 0.00 H+0 HETATM 98 H UNK 0 2.766 -1.012 -6.982 0.00 0.00 H+0 HETATM 99 H UNK 0 3.854 0.513 -5.886 0.00 0.00 H+0 HETATM 100 H UNK 0 1.391 0.657 -5.631 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.640 -1.115 -4.477 0.00 0.00 H+0 HETATM 102 H UNK 0 2.843 -1.050 -3.035 0.00 0.00 H+0 HETATM 103 H UNK 0 2.527 -0.894 -0.890 0.00 0.00 H+0 HETATM 104 H UNK 0 1.313 0.918 -1.962 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.222 0.330 -1.408 0.00 0.00 H+0 HETATM 106 H UNK 0 2.094 1.481 0.218 0.00 0.00 H+0 HETATM 107 H UNK 0 0.530 2.232 -0.056 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.501 1.544 1.732 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.424 0.520 0.344 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.504 -0.201 1.927 0.00 0.00 H+0 HETATM 111 H UNK 0 2.205 -0.650 1.609 0.00 0.00 H+0 HETATM 112 H UNK 0 1.159 -2.459 2.988 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.337 -1.565 3.029 0.00 0.00 H+0 HETATM 114 H UNK 0 2.406 -0.757 4.010 0.00 0.00 H+0 HETATM 115 H UNK 0 1.026 -1.137 5.010 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.924 1.932 4.744 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.719 0.363 5.519 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.250 0.444 3.883 0.00 0.00 H+0 HETATM 119 H UNK 0 2.133 1.511 2.469 0.00 0.00 H+0 HETATM 120 H UNK 0 1.080 3.478 1.813 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.466 3.065 2.532 0.00 0.00 H+0 HETATM 122 H UNK 0 0.727 4.794 3.854 0.00 0.00 H+0 HETATM 123 H UNK 0 1.122 5.039 6.048 0.00 0.00 H+0 HETATM 124 H UNK 0 3.979 4.020 6.089 0.00 0.00 H+0 HETATM 125 H UNK 0 3.323 5.274 5.068 0.00 0.00 H+0 HETATM 126 H UNK 0 2.960 7.863 7.739 0.00 0.00 H+0 HETATM 127 H UNK 0 1.614 6.908 7.125 0.00 0.00 H+0 HETATM 128 H UNK 0 2.815 7.555 6.004 0.00 0.00 H+0 HETATM 129 H UNK 0 5.211 6.722 6.026 0.00 0.00 H+0 HETATM 130 H UNK 0 5.696 5.404 7.102 0.00 0.00 H+0 HETATM 131 H UNK 0 5.304 6.992 7.774 0.00 0.00 H+0 HETATM 132 H UNK 0 4.126 4.457 8.711 0.00 0.00 H+0 HETATM 133 H UNK 0 3.485 5.958 9.315 0.00 0.00 H+0 HETATM 134 H UNK 0 1.952 4.032 9.676 0.00 0.00 H+0 HETATM 135 H UNK 0 1.252 5.384 8.834 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.474 2.771 6.986 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.290 3.015 8.731 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.341 4.144 8.766 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.370 3.238 7.825 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.725 2.649 5.807 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.412 3.243 4.760 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.034 1.763 5.868 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.650 5.565 5.814 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.520 5.952 7.118 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.510 5.702 8.873 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.189 7.917 8.302 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.380 6.551 6.831 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.172 6.732 8.768 0.00 0.00 H+0 HETATM 149 H UNK 0 1.780 1.744 8.689 0.00 0.00 H+0 HETATM 150 H UNK 0 3.775 2.385 8.762 0.00 0.00 H+0 HETATM 151 H UNK 0 0.681 0.931 6.810 0.00 0.00 H+0 HETATM 152 H UNK 0 3.377 0.300 7.033 0.00 0.00 H+0 HETATM 153 H UNK 0 3.719 0.594 4.590 0.00 0.00 H+0 HETATM 154 H UNK 0 4.047 2.048 5.467 0.00 0.00 H+0 HETATM 155 H UNK 0 3.594 2.159 3.789 0.00 0.00 H+0 HETATM 156 H UNK 0 1.470 -3.672 1.262 0.00 0.00 H+0 HETATM 157 H UNK 0 2.867 -2.728 0.716 0.00 0.00 H+0 HETATM 158 H UNK 0 1.867 -3.603 -0.444 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.901 -2.694 1.055 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.194 -1.516 -0.233 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.533 -3.088 -0.617 0.00 0.00 H+0 HETATM 162 H UNK 0 1.059 -3.194 -4.314 0.00 0.00 H+0 HETATM 163 H UNK 0 2.009 -5.265 -4.471 0.00 0.00 H+0 HETATM 164 H UNK 0 0.298 -6.713 -3.695 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.376 -5.699 -2.080 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.500 -6.442 -0.752 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.792 -8.476 -2.008 0.00 0.00 H+0 HETATM 168 H UNK 0 1.815 -7.389 -1.113 0.00 0.00 H+0 HETATM 169 H UNK 0 1.806 -9.470 -2.141 0.00 0.00 H+0 HETATM 170 H UNK 0 2.671 -7.781 -4.032 0.00 0.00 H+0 HETATM 171 H UNK 0 4.671 -8.120 -2.906 0.00 0.00 H+0 HETATM 172 H UNK 0 3.730 -5.772 -1.964 0.00 0.00 H+0 HETATM 173 H UNK 0 4.806 -4.994 -3.790 0.00 0.00 H+0 HETATM 174 H UNK 0 5.741 -4.585 -7.829 0.00 0.00 H+0 HETATM 175 H UNK 0 5.566 -2.372 -9.951 0.00 0.00 H+0 HETATM 176 H UNK 0 6.430 -2.237 -8.420 0.00 0.00 H+0 HETATM 177 H UNK 0 7.715 -2.906 -10.219 0.00 0.00 H+0 HETATM 178 H UNK 0 5.293 -5.469 -10.130 0.00 0.00 H+0 HETATM 179 H UNK 0 3.140 -4.782 -10.957 0.00 0.00 H+0 HETATM 180 H UNK 0 4.137 -6.600 -8.269 0.00 0.00 H+0 HETATM 181 H UNK 0 3.547 -7.246 -10.315 0.00 0.00 H+0 HETATM 182 H UNK 0 0.216 -7.612 -5.873 0.00 0.00 H+0 HETATM 183 H UNK 0 1.187 -8.312 -7.909 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.069 -8.226 -6.333 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.711 -8.115 -8.603 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.278 -5.939 -6.269 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.563 -6.934 -4.373 0.00 0.00 H+0 CONECT 1 2 90 91 92 CONECT 2 88 3 1 93 CONECT 3 2 4 CONECT 4 84 3 5 94 CONECT 5 6 4 CONECT 6 82 7 5 95 CONECT 7 6 76 8 96 CONECT 8 9 7 CONECT 9 63 10 8 97 CONECT 10 9 12 11 98 CONECT 11 10 99 CONECT 12 10 16 13 100 CONECT 13 14 15 12 CONECT 14 13 CONECT 15 13 101 CONECT 16 12 17 CONECT 17 63 16 18 102 CONECT 18 19 17 CONECT 19 60 18 20 103 CONECT 20 21 19 104 105 CONECT 21 22 20 106 107 CONECT 22 24 29 21 23 CONECT 23 22 108 109 110 CONECT 24 22 25 60 111 CONECT 25 24 26 112 113 CONECT 26 25 27 114 115 CONECT 27 29 26 28 58 CONECT 28 27 116 117 118 CONECT 29 27 30 22 119 CONECT 30 29 31 120 121 CONECT 31 32 30 122 CONECT 32 33 31 58 CONECT 33 32 40 34 123 CONECT 34 33 35 124 125 CONECT 35 36 37 38 34 CONECT 36 35 126 127 128 CONECT 37 35 129 130 131 CONECT 38 39 35 132 133 CONECT 39 40 38 134 135 CONECT 40 54 41 33 39 CONECT 41 40 42 136 137 CONECT 42 41 43 CONECT 43 52 44 42 138 CONECT 44 45 43 CONECT 45 48 44 46 139 CONECT 46 47 45 140 141 CONECT 47 46 142 CONECT 48 50 45 49 143 CONECT 49 48 144 CONECT 50 52 48 51 145 CONECT 51 50 146 CONECT 52 43 50 53 147 CONECT 53 52 148 CONECT 54 56 40 55 149 CONECT 55 54 150 CONECT 56 58 54 57 151 CONECT 57 56 152 CONECT 58 56 59 27 32 CONECT 59 58 153 154 155 CONECT 60 19 24 61 62 CONECT 61 60 156 157 158 CONECT 62 60 159 160 161 CONECT 63 17 9 64 162 CONECT 64 63 65 CONECT 65 74 66 64 163 CONECT 66 67 65 CONECT 67 70 66 68 164 CONECT 68 69 67 165 166 CONECT 69 68 167 CONECT 70 72 67 71 168 CONECT 71 70 169 CONECT 72 74 70 73 170 CONECT 73 72 171 CONECT 74 65 72 75 172 CONECT 75 74 173 CONECT 76 7 77 CONECT 77 76 80 78 174 CONECT 78 79 77 175 176 CONECT 79 78 177 CONECT 80 82 77 81 178 CONECT 81 80 179 CONECT 82 80 6 83 180 CONECT 83 82 181 CONECT 84 85 4 86 182 CONECT 85 84 183 CONECT 86 84 88 87 184 CONECT 87 86 185 CONECT 88 86 2 89 186 CONECT 89 88 187 CONECT 90 1 CONECT 91 1 CONECT 92 1 CONECT 93 2 CONECT 94 4 CONECT 95 6 CONECT 96 7 CONECT 97 9 CONECT 98 10 CONECT 99 11 CONECT 100 12 CONECT 101 15 CONECT 102 17 CONECT 103 19 CONECT 104 20 CONECT 105 20 CONECT 106 21 CONECT 107 21 CONECT 108 23 CONECT 109 23 CONECT 110 23 CONECT 111 24 CONECT 112 25 CONECT 113 25 CONECT 114 26 CONECT 115 26 CONECT 116 28 CONECT 117 28 CONECT 118 28 CONECT 119 29 CONECT 120 30 CONECT 121 30 CONECT 122 31 CONECT 123 33 CONECT 124 34 CONECT 125 34 CONECT 126 36 CONECT 127 36 CONECT 128 36 CONECT 129 37 CONECT 130 37 CONECT 131 37 CONECT 132 38 CONECT 133 38 CONECT 134 39 CONECT 135 39 CONECT 136 41 CONECT 137 41 CONECT 138 43 CONECT 139 45 CONECT 140 46 CONECT 141 46 CONECT 142 47 CONECT 143 48 CONECT 144 49 CONECT 145 50 CONECT 146 51 CONECT 147 52 CONECT 148 53 CONECT 149 54 CONECT 150 55 CONECT 151 56 CONECT 152 57 CONECT 153 59 CONECT 154 59 CONECT 155 59 CONECT 156 61 CONECT 157 61 CONECT 158 61 CONECT 159 62 CONECT 160 62 CONECT 161 62 CONECT 162 63 CONECT 163 65 CONECT 164 67 CONECT 165 68 CONECT 166 68 CONECT 167 69 CONECT 168 70 CONECT 169 71 CONECT 170 72 CONECT 171 73 CONECT 172 74 CONECT 173 75 CONECT 174 77 CONECT 175 78 CONECT 176 78 CONECT 177 79 CONECT 178 80 CONECT 179 81 CONECT 180 82 CONECT 181 83 CONECT 182 84 CONECT 183 85 CONECT 184 86 CONECT 185 87 CONECT 186 88 CONECT 187 89 MASTER 0 0 0 0 0 0 0 0 187 0 392 0 END SMILES for NP0026596 (Ternstroemiaside D)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0026596 (Ternstroemiaside D)InChI=1S/C60H98O29/c1-22-31(64)35(68)40(73)51(81-22)88-45-38(71)34(67)27(20-63)84-53(45)86-43-42(75)44(49(78)79)87-54(46(43)89-52-41(74)37(70)33(66)26(19-62)83-52)85-30-12-13-57(6)28(56(30,4)5)11-14-58(7)29(57)10-9-23-24-17-55(2,3)15-16-60(24,48(77)47(76)59(23,58)8)21-80-50-39(72)36(69)32(65)25(18-61)82-50/h9,22,24-48,50-54,61-77H,10-21H2,1-8H3,(H,78,79)/t22-,24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47-,48+,50+,51-,52-,53-,54+,57-,58+,59-,60+/m0/s1 3D Structure for NP0026596 (Ternstroemiaside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H98O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1283.4150 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1282.61938 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aS,12aS,14aR,14bR)-7,8-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-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-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aS,12aS,14aR,14bR)-7,8-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H98O29/c1-22-31(64)35(68)40(73)51(81-22)88-45-38(71)34(67)27(20-63)84-53(45)86-43-42(75)44(49(78)79)87-54(46(43)89-52-41(74)37(70)33(66)26(19-62)83-52)85-30-12-13-57(6)28(56(30,4)5)11-14-58(7)29(57)10-9-23-24-17-55(2,3)15-16-60(24,48(77)47(76)59(23,58)8)21-80-50-39(72)36(69)32(65)25(18-61)82-50/h9,22,24-48,50-54,61-77H,10-21H2,1-8H3,(H,78,79)/t22-,24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47-,48+,50+,51-,52-,53-,54+,57-,58+,59-,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LFZNECDOJAMMRE-VXOVMIOQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 9472820 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11297842 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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