Showing NP-Card for 3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate (NP0250506)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-07 13:20:41 UTC | |||||||||||||||
| Updated at | 2022-09-07 13:20:41 UTC | |||||||||||||||
| NP-MRD ID | NP0250506 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate | |||||||||||||||
| Description | 3-(Acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate is found in Cystophora torulosa. Based on a literature review very few articles have been published on 3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate. | |||||||||||||||
| Structure |  MOL for NP0250506 (3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate)
Mrv1652309072215202D
99104 0 0 0 0 999 V2000
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M END
3D MOL for NP0250506 (3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate)
RDKit 3D
155160 0 0 0 0 0 0 0 0999 V2000
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8.2653 4.2427 -5.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0499 5.3963 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2944 5.1567 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5557 5.1981 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7528 1.0837 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9512 -1.6439 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1696 -3.0886 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4948 -3.0319 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0267 -2.5833 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1965 -2.6721 -3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2636 -4.0673 -3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8151 -2.9856 -4.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9593 0.8265 4.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6345 0.6890 3.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5318 -0.6325 3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 2.1444 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5171 1.0577 3.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6427 1.0478 5.3049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4269 2.4751 4.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1992 -3.7928 -3.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2024 -5.3023 -3.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3725 -3.6794 -3.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5695 -6.0897 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8040 -9.4076 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9712 -8.8273 4.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3127 -9.3877 3.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2949 -4.3972 4.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9317 -0.1150 5.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5432 -0.8299 5.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3029 0.3459 4.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1429 -3.6559 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8018 -2.0056 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6142 -2.7644 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6969 1.1188 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 99 2 0
99 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
18 20 2 0
16 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 2 0
25 30 1 0
30 31 2 0
31 32 1 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 2 0
34 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 2 0
40 45 1 0
45 64 2 0
64 65 1 0
65 66 1 0
66 67 1 0
66 68 2 0
45 46 1 0
46 47 2 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 2 0
47 52 1 0
52 53 2 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 2 0
53 58 1 0
58 59 2 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 2 0
31 69 1 0
69 70 2 0
70 71 1 0
71 72 1 0
72 73 1 0
72 74 2 0
22 75 1 0
75 94 2 0
94 95 1 0
95 96 1 0
96 97 1 0
96 98 2 0
75 76 1 0
76 77 2 0
77 78 1 0
78 79 1 0
79 80 1 0
79 81 2 0
77 82 1 0
82 83 2 0
83 84 1 0
84 85 1 0
85 86 1 0
85 87 2 0
83 88 1 0
88 89 2 0
89 90 1 0
90 91 1 0
91 92 1 0
91 93 2 0
13 12 2 0
12 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
7 6 2 0
6 5 1 0
94 15 1 0
89 76 1 0
70 24 1 0
64 33 1 0
59 46 1 0
1100 1 0
1101 1 0
1102 1 0
99155 1 0
19108 1 0
19109 1 0
19110 1 0
21111 1 0
28112 1 0
28113 1 0
28114 1 0
30115 1 0
37116 1 0
37117 1 0
37118 1 0
39119 1 0
43120 1 0
43121 1 0
43122 1 0
67134 1 0
67135 1 0
67136 1 0
50123 1 0
50124 1 0
50125 1 0
52126 1 0
56127 1 0
56128 1 0
56129 1 0
58130 1 0
62131 1 0
62132 1 0
62133 1 0
69137 1 0
73138 1 0
73139 1 0
73140 1 0
97152 1 0
97153 1 0
97154 1 0
80141 1 0
80142 1 0
80143 1 0
82144 1 0
86145 1 0
86146 1 0
86147 1 0
88148 1 0
92149 1 0
92150 1 0
92151 1 0
12107 1 0
10104 1 0
10105 1 0
10106 1 0
6103 1 0
M END
3D SDF for NP0250506 (3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate)
Mrv1652309072215202D
99104 0 0 0 0 999 V2000
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7673 -6.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7673 -7.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5195 -12.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8053 -11.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2780 -10.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 -10.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 -9.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 -11.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6239 -11.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3356 -10.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
7 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
16 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
25 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 2 0 0 0 0
34 39 1 0 0 0 0
39 40 2 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
42 44 2 0 0 0 0
40 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
47 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 2 0 0 0 0
53 58 1 0 0 0 0
58 59 2 0 0 0 0
46 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 2 0 0 0 0
45 64 2 0 0 0 0
33 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
66 68 2 0 0 0 0
31 69 1 0 0 0 0
69 70 2 0 0 0 0
24 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 2 0 0 0 0
22 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 2 0 0 0 0
77 82 1 0 0 0 0
82 83 2 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
85 87 2 0 0 0 0
83 88 1 0 0 0 0
88 89 2 0 0 0 0
76 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
91 93 2 0 0 0 0
75 94 2 0 0 0 0
15 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 2 0 0 0 0
13 99 2 0 0 0 0
5 99 1 0 0 0 0
M END
> <DATABASE_ID>
NP0250506
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OC1=CC(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C(=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C(=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C66H56O33/c1-27(67)82-42-16-43(83-28(2)68)18-44(17-42)97-63-57(94-39(13)79)26-53(61(66(63)96-41(15)81)59-50(88-33(7)73)21-46(85-30(4)70)22-51(59)89-34(8)74)99-62-54(91-36(10)76)23-47(24-55(62)92-37(11)77)98-64-56(93-38(12)78)25-52(90-35(9)75)60(65(64)95-40(14)80)58-48(86-31(5)71)19-45(84-29(3)69)20-49(58)87-32(6)72/h16-26H,1-15H3
> <INCHI_KEY>
JXISEZFVCDDUTK-UHFFFAOYSA-N
> <FORMULA>
C66H56O33
> <MOLECULAR_WEIGHT>
1377.141
> <EXACT_MASS>
1376.270384263
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
129.9362213023013
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate
> <JCHEM_LOGP>
3.877472704
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3175548324853206
> <JCHEM_POLAR_SURFACE_AREA>
422.19
> <JCHEM_REFRACTIVITY>
322.0388000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0250506 (3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate)PDB for NP0250506 (3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate)HEADER PROTEIN 07-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-SEP-22 0 HETATM 1 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 6.668 -10.010 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 8.002 -9.240 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 9.336 -10.010 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 1.334 -11.550 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 4.001 -11.550 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 5.166 -12.951 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 5.166 -14.491 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 1.334 -16.170 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 4.001 -14.630 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.335 -12.320 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 6.668 -14.630 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 5.335 -16.940 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 5.335 -18.480 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 6.668 -19.250 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 6.668 -20.790 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 8.002 -21.560 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 9.336 -20.790 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 10.669 -21.560 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 10.669 -23.100 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 12.003 -20.790 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 8.002 -23.100 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.668 -23.870 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 6.668 -25.410 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 8.002 -26.180 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 9.336 -25.410 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 8.002 -27.720 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 5.335 -23.100 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 4.001 -23.870 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 4.001 -25.410 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 5.335 -26.180 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 5.335 -27.720 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 6.668 -28.490 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 4.001 -28.490 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 2.667 -26.180 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 1.334 -25.410 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -0.000 -26.180 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.000 -27.720 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 1.334 -28.490 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -1.334 -28.490 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 1.334 -23.870 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 2.836 -22.469 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 3.370 -21.024 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 2.386 -19.840 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 1.078 -20.157 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 3.340 -18.508 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 5.335 -21.560 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 4.001 -20.790 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 2.288 -22.135 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 2.667 -23.100 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 1.165 -21.421 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 4.001 -19.250 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 1.334 -19.250 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 1.334 -20.790 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 2.667 -21.560 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -0.000 -21.560 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 -0.000 -13.860 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -0.000 -16.940 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -0.000 -18.480 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 0.626 -19.887 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -1.334 -19.250 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -5.335 -16.940 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -5.335 -18.480 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.001 -19.250 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -6.668 -19.250 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 -2.667 -12.320 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 -5.335 -12.320 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 -0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 -1.334 -11.550 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 -0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 99 CONECT 6 5 7 CONECT 7 6 8 12 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 CONECT 12 7 13 CONECT 13 12 14 99 CONECT 14 13 15 CONECT 15 14 16 94 CONECT 16 15 17 21 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 CONECT 21 16 22 CONECT 22 21 23 75 CONECT 23 22 24 CONECT 24 23 25 70 CONECT 25 24 26 30 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 25 31 CONECT 31 30 32 69 CONECT 32 31 33 CONECT 33 32 34 64 CONECT 34 33 35 39 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 CONECT 39 34 40 CONECT 40 39 41 45 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 CONECT 45 40 46 64 CONECT 46 45 47 59 CONECT 47 46 48 52 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 CONECT 52 47 53 CONECT 53 52 54 58 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 CONECT 58 53 59 CONECT 59 58 46 60 CONECT 60 59 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 CONECT 64 45 33 65 CONECT 65 64 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 CONECT 69 31 70 CONECT 70 69 24 71 CONECT 71 70 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 CONECT 75 22 76 94 CONECT 76 75 77 89 CONECT 77 76 78 82 CONECT 78 77 79 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 CONECT 82 77 83 CONECT 83 82 84 88 CONECT 84 83 85 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 CONECT 88 83 89 CONECT 89 88 76 90 CONECT 90 89 91 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 CONECT 94 75 15 95 CONECT 95 94 96 CONECT 96 95 97 98 CONECT 97 96 CONECT 98 96 CONECT 99 13 5 MASTER 0 0 0 0 0 0 0 0 99 0 208 0 END 3D PDB for NP0250506 (3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate)SMILES for NP0250506 (3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate)CC(=O)OC1=CC(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C(=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C(=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1 INCHI for NP0250506 (3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate)InChI=1S/C66H56O33/c1-27(67)82-42-16-43(83-28(2)68)18-44(17-42)97-63-57(94-39(13)79)26-53(61(66(63)96-41(15)81)59-50(88-33(7)73)21-46(85-30(4)70)22-51(59)89-34(8)74)99-62-54(91-36(10)76)23-47(24-55(62)92-37(11)77)98-64-56(93-38(12)78)25-52(90-35(9)75)60(65(64)95-40(14)80)58-48(86-31(5)71)19-45(84-29(3)69)20-49(58)87-32(6)72/h16-26H,1-15H3 Structure for NP0250506 (3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate)
3D Structure for NP0250506 (3-(acetyloxy)-5-{[2,2',4,4',6'-pentakis(acetyloxy)-6-[2,6-bis(acetyloxy)-4-{[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]oxy}phenoxy]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate) | |||||||||||||||
| Synonyms |
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| Chemical Formula | C66H56O33 | |||||||||||||||
| Average Mass | 1377.1410 Da | |||||||||||||||
| Monoisotopic Mass | 1376.27038 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CC(=O)OC1=CC(OC2=C(OC(C)=O)C=C(OC3=C(OC(C)=O)C=C(OC4=C(OC(C)=O)C=C(OC(C)=O)C(=C4OC(C)=O)C4=C(OC(C)=O)C=C(OC(C)=O)C=C4OC(C)=O)C=C3OC(C)=O)C(=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1 | |||||||||||||||
| InChI Identifier | InChI=1S/C66H56O33/c1-27(67)82-42-16-43(83-28(2)68)18-44(17-42)97-63-57(94-39(13)79)26-53(61(66(63)96-41(15)81)59-50(88-33(7)73)21-46(85-30(4)70)22-51(59)89-34(8)74)99-62-54(91-36(10)76)23-47(24-55(62)92-37(11)77)98-64-56(93-38(12)78)25-52(90-35(9)75)60(65(64)95-40(14)80)58-48(86-31(5)71)19-45(84-29(3)69)20-49(58)87-32(6)72/h16-26H,1-15H3 | |||||||||||||||
| InChI Key | JXISEZFVCDDUTK-UHFFFAOYSA-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 tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). | |||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||
| Class | Tannins | |||||||||||||||
| Sub Class | Not Available | |||||||||||||||
| Direct Parent | Tannins | |||||||||||||||
| Alternative Parents | ||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic homomonocyclic 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 | 10476932 | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 21774821 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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