Showing NP-Card for 1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',3'-dihydro-10h-[2,9'-bianthracen]-10-yl}-1',3'-dihydro-10h-[2,9'-bianthracene]-4',9-dione (NP0209886)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-05 07:28:42 UTC | |||||||||||||||
| Updated at | 2022-09-05 07:28:42 UTC | |||||||||||||||
| NP-MRD ID | NP0209886 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',3'-dihydro-10h-[2,9'-bianthracen]-10-yl}-1',3'-dihydro-10h-[2,9'-bianthracene]-4',9-dione | |||||||||||||||
| Description | 1,2',3',8,10'-Pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',2',3',4',9,10-hexahydro-[2,9'-bianthracene]-10-yl}-1',2',3',4',9,10-hexahydro-[2,9'-bianthracene]-4',9-dione belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities. 1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',3'-dihydro-10h-[2,9'-bianthracen]-10-yl}-1',3'-dihydro-10h-[2,9'-bianthracene]-4',9-dione is found in Cortinarius sinapicolor. Based on a literature review very few articles have been published on 1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',2',3',4',9,10-hexahydro-[2,9'-bianthracene]-10-yl}-1',2',3',4',9,10-hexahydro-[2,9'-bianthracene]-4',9-dione. | |||||||||||||||
| Structure |  MOL for NP0209886 (1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',3'-dihydro-10h-[2,9'-bianthracen]-10-yl}-1',3'-dihydro-10h-[2,9'-bianthracene]-4',9-dione)
Mrv1652309052209282D
86 97 0 0 0 0 999 V2000
7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.4315 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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85 86 2 0 0 0 0
M END
3D MOL for NP0209886 (1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',3'-dihydro-10h-[2,9'-bianthracen]-10-yl}-1',3'-dihydro-10h-[2,9'-bianthracene]-4',9-dione)
RDKit 3D
144155 0 0 0 0 0 0 0 0999 V2000
1.3196 6.1901 -1.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.3895 -1.2836 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6747 -1.1999 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4154 0.4294 -3.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9217 2.4783 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7422 -0.8578 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3495 -0.7399 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2186 -1.7166 4.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4542 -1.9463 3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8124 -1.0020 4.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1184 1.8570 3.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2074 -0.3531 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9010 1.6076 3.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 78 2 0
78 77 1 0
77 13 2 0
13 12 1 0
12 11 2 0
11 85 1 0
85 86 2 0
85 83 1 0
83 84 1 0
83 80 1 0
80 81 1 0
80 82 1 1
80 79 1 0
11 9 1 0
9 10 1 0
9 8 2 0
8 5 1 0
5 6 1 0
6 7 1 0
5 4 2 0
13 14 1 0
14 21 2 0
21 22 1 0
21 20 1 0
20 19 2 0
19 18 1 0
18 15 2 0
15 16 1 0
16 17 1 0
19 33 1 0
33 34 1 0
34 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
37 39 2 0
39 40 1 0
40 41 1 0
40 42 2 0
42 43 1 0
43 44 2 0
43 45 1 0
45 75 2 0
75 76 1 0
75 51 1 0
51 48 2 0
48 49 1 0
49 50 1 0
48 47 1 0
47 46 2 0
51 52 1 0
52 53 2 0
53 74 1 0
74 71 1 0
71 72 1 0
71 73 1 6
71 69 1 0
69 70 1 0
69 67 1 0
67 68 2 0
67 54 1 0
54 55 2 0
55 56 1 0
55 57 1 0
57 58 2 0
58 59 1 0
59 60 1 0
58 61 1 0
61 62 2 0
62 63 1 0
63 64 1 0
62 65 1 0
65 66 2 0
33 32 1 0
32 31 2 0
31 29 1 0
29 30 1 0
29 28 2 0
28 26 1 0
26 27 1 0
26 25 2 0
25 23 1 0
23 24 2 0
4 3 1 0
15 14 1 0
46 34 1 0
66 52 1 0
25 32 1 0
8 77 1 0
23 20 1 0
79 12 1 0
42 35 1 0
46 45 1 0
54 53 1 0
66 57 1 0
1 87 1 0
1 88 1 0
1 89 1 0
78136 1 0
83143 1 6
84144 1 0
81139 1 0
81140 1 0
81141 1 0
82142 1 0
79137 1 0
79138 1 0
10 94 1 0
7 91 1 0
7 92 1 0
7 93 1 0
4 90 1 0
22 99 1 0
18 98 1 0
17 95 1 0
17 96 1 0
17 97 1 0
33106 1 1
34107 1 1
36108 1 0
38109 1 0
38110 1 0
38111 1 0
39112 1 0
41113 1 0
76135 1 0
50115 1 0
50116 1 0
50117 1 0
47114 1 0
74133 1 0
74134 1 0
72129 1 0
72130 1 0
72131 1 0
73132 1 0
69127 1 1
70128 1 0
56118 1 0
60119 1 0
60120 1 0
60121 1 0
61122 1 0
64123 1 0
64124 1 0
64125 1 0
65126 1 0
31105 1 0
30102 1 0
30103 1 0
30104 1 0
28101 1 0
27100 1 0
M END
3D SDF for NP0209886 (1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',3'-dihydro-10h-[2,9'-bianthracen]-10-yl}-1',3'-dihydro-10h-[2,9'-bianthracene]-4',9-dione)
Mrv1652309052209282D
86 97 0 0 0 0 999 V2000
7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0887 5.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2520 9.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0467 11.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5770 10.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1426 4.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6729 3.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
5 8 2 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
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
15 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
14 21 1 0 0 0 0
21 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
25 32 1 0 0 0 0
32 33 1 0 0 0 0
19 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
35 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 2 0 0 0 0
34 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 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
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
58 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
62 65 2 0 0 0 0
65 66 1 0 0 0 0
52 66 2 0 0 0 0
57 66 1 0 0 0 0
54 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
71 74 1 0 0 0 0
53 74 1 0 0 0 0
51 75 2 0 0 0 0
45 75 1 0 0 0 0
75 76 1 0 0 0 0
13 77 1 0 0 0 0
8 77 1 0 0 0 0
77 78 2 0 0 0 0
3 78 1 0 0 0 0
12 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
80 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
11 85 1 0 0 0 0
85 86 2 0 0 0 0
M END
> <DATABASE_ID>
NP0209886
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC2=C(C3=C(C(=O)C(O)C(C)(O)C3)C(O)=C2C(OC)=C1)C1=C(O)C2=C(C=C1OC)C(C1C3=CC(C)=CC(O)=C3C(=O)C3=C(O)C(=C(OC)C=C13)C1=C3CC(C)(O)C(O)C(=O)C3=C(O)C3=C(OC)C=C(OC)C=C13)C1=CC(C)=CC(O)=C1C2=O
> <INCHI_IDENTIFIER>
InChI=1S/C66H58O20/c1-23-11-27-41(31-19-39(85-9)53(59(73)49(31)55(69)45(27)35(67)13-23)43-29-15-25(81-5)17-37(83-7)47(29)57(71)51-33(43)21-65(3,79)63(77)61(51)75)42-28-12-24(2)14-36(68)46(28)56(70)50-32(42)20-40(86-10)54(60(50)74)44-30-16-26(82-6)18-38(84-8)48(30)58(72)52-34(44)22-66(4,80)64(78)62(52)76/h11-20,41-42,63-64,67-68,71-74,77-80H,21-22H2,1-10H3
> <INCHI_KEY>
LIOXJPPHADEFJM-UHFFFAOYSA-N
> <FORMULA>
C66H58O20
> <MOLECULAR_WEIGHT>
1171.17
> <EXACT_MASS>
1170.352144268
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
119.94464412291791
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',2',3',4',9,10-hexahydro-[2,9'-bianthracene]-10-yl}-1',2',3',4',9,10-hexahydro-[2,9'-bianthracene]-4',9-dione
> <JCHEM_LOGP>
11.041268566666668
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.248934602654504
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3844582139865302
> <JCHEM_PKA_STRONGEST_BASIC>
-5.480529905720393
> <JCHEM_POLAR_SURFACE_AREA>
325.96000000000004
> <JCHEM_REFRACTIVITY>
314.1593999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',3'-dihydro-10H-[2,9'-bianthracene]-10-yl}-1',3'-dihydro-10H-[2,9'-bianthracene]-4',9-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0209886 (1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',3'-dihydro-10h-[2,9'-bianthracen]-10-yl}-1',3'-dihydro-10h-[2,9'-bianthracene]-4',9-dione)PDB for NP0209886 (1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',3'-dihydro-10h-[2,9'-bianthracen]-10-yl}-1',3'-dihydro-10h-[2,9'-bianthracene]-4',9-dione)HEADER PROTEIN 05-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 05-SEP-22 0 HETATM 1 C UNK 0 13.337 6.160 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 14.670 6.930 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 16.004 6.160 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 16.004 4.620 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 17.338 3.850 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 17.338 2.310 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 18.672 1.540 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 18.672 4.620 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 20.005 3.850 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 20.005 2.310 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 21.339 4.620 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 21.339 6.160 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 20.005 6.930 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 20.005 8.470 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 18.672 9.240 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 17.338 8.470 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 16.004 9.240 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 18.672 10.780 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 20.005 11.550 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 21.339 10.780 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 21.339 9.240 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 22.673 8.470 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 22.673 11.550 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 24.006 10.780 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 22.673 13.090 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 24.006 13.860 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 25.340 13.090 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 24.006 15.400 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 22.673 16.170 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 22.673 17.710 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 21.339 15.400 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 21.339 13.860 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 20.005 13.090 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 18.672 13.860 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 17.338 13.090 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 17.338 11.550 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 16.004 10.780 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 15.099 9.534 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 14.670 11.550 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 14.670 13.090 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 13.337 13.860 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 16.004 13.860 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 16.004 15.400 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 14.670 16.170 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 17.338 16.170 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 18.672 15.400 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 20.005 16.170 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 20.005 17.710 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 21.339 18.480 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 22.870 18.641 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 18.672 18.480 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 18.672 20.020 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 17.338 20.790 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 17.338 22.330 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 18.672 23.100 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 18.672 24.640 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 20.005 22.330 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 21.339 23.100 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 21.339 24.640 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 22.673 25.410 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 22.673 22.330 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 22.673 20.790 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 24.006 20.020 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 25.340 20.790 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 21.339 20.020 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 20.005 20.790 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 16.004 23.100 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 16.004 24.640 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 14.670 22.330 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 13.337 23.100 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 14.670 20.790 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 13.154 21.057 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 14.144 19.343 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 16.004 20.020 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 17.338 17.710 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 16.004 18.480 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 18.672 6.160 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 17.338 6.930 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 22.673 6.930 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 24.006 6.160 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 24.533 7.607 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 25.523 5.893 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 24.006 4.620 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 25.340 3.850 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 22.673 3.850 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 22.673 2.310 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 78 CONECT 4 3 5 CONECT 5 4 6 8 CONECT 6 5 7 CONECT 7 6 CONECT 8 5 9 77 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 85 CONECT 12 11 13 79 CONECT 13 12 14 77 CONECT 14 13 15 21 CONECT 15 14 16 18 CONECT 16 15 17 CONECT 17 16 CONECT 18 15 19 CONECT 19 18 20 33 CONECT 20 19 21 23 CONECT 21 20 14 22 CONECT 22 21 CONECT 23 20 24 25 CONECT 24 23 CONECT 25 23 26 32 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 25 33 CONECT 33 32 19 34 CONECT 34 33 35 46 CONECT 35 34 36 42 CONECT 36 35 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 35 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 75 CONECT 46 45 34 47 CONECT 47 46 48 CONECT 48 47 49 51 CONECT 49 48 50 CONECT 50 49 CONECT 51 48 52 75 CONECT 52 51 53 66 CONECT 53 52 54 74 CONECT 54 53 55 67 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 66 CONECT 58 57 59 61 CONECT 59 58 60 CONECT 60 59 CONECT 61 58 62 CONECT 62 61 63 65 CONECT 63 62 64 CONECT 64 63 CONECT 65 62 66 CONECT 66 65 52 57 CONECT 67 54 68 69 CONECT 68 67 CONECT 69 67 70 71 CONECT 70 69 CONECT 71 69 72 73 74 CONECT 72 71 CONECT 73 71 CONECT 74 71 53 CONECT 75 51 45 76 CONECT 76 75 CONECT 77 13 8 78 CONECT 78 77 3 CONECT 79 12 80 CONECT 80 79 81 82 83 CONECT 81 80 CONECT 82 80 CONECT 83 80 84 85 CONECT 84 83 CONECT 85 83 11 86 CONECT 86 85 MASTER 0 0 0 0 0 0 0 0 86 0 194 0 END 3D PDB for NP0209886 (1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',3'-dihydro-10h-[2,9'-bianthracen]-10-yl}-1',3'-dihydro-10h-[2,9'-bianthracene]-4',9-dione)SMILES for NP0209886 (1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',3'-dihydro-10h-[2,9'-bianthracen]-10-yl}-1',3'-dihydro-10h-[2,9'-bianthracene]-4',9-dione)COC1=CC2=C(C3=C(C(=O)C(O)C(C)(O)C3)C(O)=C2C(OC)=C1)C1=C(O)C2=C(C=C1OC)C(C1C3=CC(C)=CC(O)=C3C(=O)C3=C(O)C(=C(OC)C=C13)C1=C3CC(C)(O)C(O)C(=O)C3=C(O)C3=C(OC)C=C(OC)C=C13)C1=CC(C)=CC(O)=C1C2=O INCHI for NP0209886 (1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',3'-dihydro-10h-[2,9'-bianthracen]-10-yl}-1',3'-dihydro-10h-[2,9'-bianthracene]-4',9-dione)InChI=1S/C66H58O20/c1-23-11-27-41(31-19-39(85-9)53(59(73)49(31)55(69)45(27)35(67)13-23)43-29-15-25(81-5)17-37(83-7)47(29)57(71)51-33(43)21-65(3,79)63(77)61(51)75)42-28-12-24(2)14-36(68)46(28)56(70)50-32(42)20-40(86-10)54(60(50)74)44-30-16-26(82-6)18-38(84-8)48(30)58(72)52-34(44)22-66(4,80)64(78)62(52)76/h11-20,41-42,63-64,67-68,71-74,77-80H,21-22H2,1-10H3 Structure for NP0209886 (1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',3'-dihydro-10h-[2,9'-bianthracen]-10-yl}-1',3'-dihydro-10h-[2,9'-bianthracene]-4',9-dione)
3D Structure for NP0209886 (1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-10-{1,2',3',8,10'-pentahydroxy-3,5',7'-trimethoxy-2',6-dimethyl-4',9-dioxo-1',3'-dihydro-10h-[2,9'-bianthracen]-10-yl}-1',3'-dihydro-10h-[2,9'-bianthracene]-4',9-dione) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C66H58O20 | |||||||||||||||
| Average Mass | 1171.1700 Da | |||||||||||||||
| Monoisotopic Mass | 1170.35214 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | COC1=CC2=C(C3=C(C(=O)C(O)C(C)(O)C3)C(O)=C2C(OC)=C1)C1=C(O)C2=C(C=C1OC)C(C1C3=CC(C)=CC(O)=C3C(=O)C3=C(O)C(=C(OC)C=C13)C1=C3CC(C)(O)C(O)C(=O)C3=C(O)C3=C(OC)C=C(OC)C=C13)C1=CC(C)=CC(O)=C1C2=O | |||||||||||||||
| InChI Identifier | InChI=1S/C66H58O20/c1-23-11-27-41(31-19-39(85-9)53(59(73)49(31)55(69)45(27)35(67)13-23)43-29-15-25(81-5)17-37(83-7)47(29)57(71)51-33(43)21-65(3,79)63(77)61(51)75)42-28-12-24(2)14-36(68)46(28)56(70)50-32(42)20-40(86-10)54(60(50)74)44-30-16-26(82-6)18-38(84-8)48(30)58(72)52-34(44)22-66(4,80)64(78)62(52)76/h11-20,41-42,63-64,67-68,71-74,77-80H,21-22H2,1-10H3 | |||||||||||||||
| InChI Key | LIOXJPPHADEFJM-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 arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities. | |||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||
| Super Class | Lignans, neolignans and related compounds | |||||||||||||||
| Class | Arylnaphthalene lignans | |||||||||||||||
| Sub Class | Not Available | |||||||||||||||
| Direct Parent | Arylnaphthalene lignans | |||||||||||||||
| Alternative Parents | ||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic homopolycyclic 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 | 78444556 | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 139584614 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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