Showing NP-Card for trigoxyphin T (NP0042663)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-21 00:16:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:17:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0042663 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trigoxyphin T | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trigoxyphin T belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. trigoxyphin T is found in Trigonostemon xyphophylloides. trigoxyphin T was first documented in 2013 (Yang, B., et al.). Based on a literature review very few articles have been published on Trigoxyphin T. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0042663 (trigoxyphin T)
Mrv1652306212102163D
68 73 0 0 0 0 999 V2000
3.1984 -2.0838 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8398 -0.7062 -1.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3183 -0.2035 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2159 0.4955 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4963 0.7181 0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 0.9521 2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8136 1.6712 3.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 0.6619 2.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6368 -0.0063 1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9794 -0.3811 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 -0.9586 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 -0.9714 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 -0.4340 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8606 0.8226 -3.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 0.8260 -4.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4039 1.9397 -4.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1644 3.2271 -3.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 4.2188 -4.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1204 3.2752 -2.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 4.5216 -2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 4.6413 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5102 5.9855 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9176 3.4898 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 3.4920 -0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6132 2.2487 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4372 2.1078 -2.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 -0.5698 -4.7567 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4356 -1.0011 -4.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2486 -0.7795 -6.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2555 -1.3352 -3.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2661 -2.5549 -3.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 -1.6724 -1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9637 -1.7863 -3.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1804 -2.1917 -0.6834 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6448 -1.7541 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 -3.7117 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3019 -1.4926 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 -1.2222 1.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6870 -0.3753 2.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 -0.0256 3.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6757 -2.4282 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9186 -2.2015 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 -2.7052 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 0.4195 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2983 2.4894 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 0.9763 3.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3099 2.1110 3.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 0.9496 3.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1186 1.9597 -5.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3665 5.4037 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 6.7559 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5290 6.2917 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 5.9516 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0741 4.3869 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2388 1.4126 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5202 -2.0654 -5.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9804 -0.4372 -5.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9502 -0.8525 -3.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 -1.8294 -6.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1865 -0.5148 -6.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6948 -0.1715 -6.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1386 -2.0793 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2036 -2.1786 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7406 -0.6638 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 -4.0302 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5877 -4.1929 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4370 -4.1028 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 -1.5438 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
19 20 2 0 0 0 0
9 39 1 0 0 0 0
20 21 1 0 0 0 0
10 3 2 0 0 0 0
21 23 2 0 0 0 0
3 4 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
19 26 1 0 0 0 0
6 7 1 0 0 0 0
37 11 1 0 0 0 0
39 38 1 0 0 0 0
4 6 2 0 0 0 0
19 17 1 0 0 0 0
26 14 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
15 14 1 0 0 0 0
38 37 2 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
11 12 2 0 0 0 0
14 13 2 0 0 0 0
13 30 1 0 0 0 0
30 27 1 0 0 0 0
27 15 1 0 0 0 0
12 32 1 0 0 0 0
30 31 2 0 0 0 0
32 34 1 0 0 0 0
17 18 2 0 0 0 0
34 37 1 0 0 0 0
21 22 1 0 0 0 0
23 24 1 0 0 0 0
39 40 2 0 0 0 0
27 28 1 0 0 0 0
4 5 1 0 0 0 0
27 29 1 0 0 0 0
32 33 2 0 0 0 0
34 35 1 0 0 0 0
11 10 1 0 0 0 0
34 36 1 0 0 0 0
12 13 1 0 0 0 0
3 2 1 0 0 0 0
9 10 1 0 0 0 0
2 1 1 0 0 0 0
38 68 1 0 0 0 0
8 48 1 0 0 0 0
5 44 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
7 47 1 0 0 0 0
20 50 1 0 0 0 0
25 55 1 0 0 0 0
16 49 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
24 54 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
M END
3D MOL for NP0042663 (trigoxyphin T)
RDKit 3D
68 73 0 0 0 0 0 0 0 0999 V2000
3.1984 -2.0838 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8398 -0.7062 -1.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3183 -0.2035 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2159 0.4955 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4963 0.7181 0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 0.9521 2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8136 1.6712 3.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 0.6619 2.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6368 -0.0063 1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9794 -0.3811 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 -0.9586 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 -0.9714 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 -0.4340 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8606 0.8226 -3.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 0.8260 -4.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4039 1.9397 -4.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1644 3.2271 -3.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 4.2188 -4.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1204 3.2752 -2.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 4.5216 -2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 4.6413 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5102 5.9855 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9176 3.4898 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 3.4920 -0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6132 2.2487 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4372 2.1078 -2.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 -0.5698 -4.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4356 -1.0011 -4.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2486 -0.7795 -6.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2555 -1.3352 -3.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2661 -2.5549 -3.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 -1.6724 -1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9637 -1.7863 -3.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1804 -2.1917 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6448 -1.7541 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 -3.7117 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3019 -1.4926 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 -1.2222 1.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6870 -0.3753 2.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 -0.0256 3.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6757 -2.4282 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9186 -2.2015 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 -2.7052 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 0.4195 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2983 2.4894 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 0.9763 3.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3099 2.1110 3.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 0.9496 3.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1186 1.9597 -5.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3665 5.4037 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 6.7559 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5290 6.2917 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 5.9516 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0741 4.3869 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2388 1.4126 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5202 -2.0654 -5.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9804 -0.4372 -5.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9502 -0.8525 -3.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 -1.8294 -6.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1865 -0.5148 -6.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6948 -0.1715 -6.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1386 -2.0793 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2036 -2.1786 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7406 -0.6638 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 -4.0302 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5877 -4.1929 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4370 -4.1028 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 -1.5438 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
19 20 2 0
9 39 1 0
20 21 1 0
10 3 2 0
21 23 2 0
3 4 1 0
23 25 1 0
25 26 2 0
19 26 1 0
6 7 1 0
37 11 1 0
39 38 1 0
4 6 2 0
19 17 1 0
26 14 1 0
15 16 2 0
16 17 1 0
15 14 1 0
38 37 2 0
6 8 1 0
8 9 2 0
11 12 2 0
14 13 2 0
13 30 1 0
30 27 1 0
27 15 1 0
12 32 1 0
30 31 2 0
32 34 1 0
17 18 2 0
34 37 1 0
21 22 1 0
23 24 1 0
39 40 2 0
27 28 1 0
4 5 1 0
27 29 1 0
32 33 2 0
34 35 1 0
11 10 1 0
34 36 1 0
12 13 1 0
3 2 1 0
9 10 1 0
2 1 1 0
38 68 1 0
8 48 1 0
5 44 1 0
7 45 1 0
7 46 1 0
7 47 1 0
20 50 1 0
25 55 1 0
16 49 1 0
22 51 1 0
22 52 1 0
22 53 1 0
24 54 1 0
28 56 1 0
28 57 1 0
28 58 1 0
29 59 1 0
29 60 1 0
29 61 1 0
35 62 1 0
35 63 1 0
35 64 1 0
36 65 1 0
36 66 1 0
36 67 1 0
1 41 1 0
1 42 1 0
1 43 1 0
M END
3D SDF for NP0042663 (trigoxyphin T)
Mrv1652306212102163D
68 73 0 0 0 0 999 V2000
3.1984 -2.0838 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8398 -0.7062 -1.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3183 -0.2035 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2159 0.4955 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4963 0.7181 0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 0.9521 2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8136 1.6712 3.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 0.6619 2.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6368 -0.0063 1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9794 -0.3811 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 -0.9586 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 -0.9714 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 -0.4340 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8606 0.8226 -3.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 0.8260 -4.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4039 1.9397 -4.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1644 3.2271 -3.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 4.2188 -4.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1204 3.2752 -2.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 4.5216 -2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 4.6413 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5102 5.9855 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9176 3.4898 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 3.4920 -0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6132 2.2487 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4372 2.1078 -2.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 -0.5698 -4.7567 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4356 -1.0011 -4.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2486 -0.7795 -6.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2555 -1.3352 -3.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2661 -2.5549 -3.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 -1.6724 -1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9637 -1.7863 -3.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1804 -2.1917 -0.6834 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6448 -1.7541 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 -3.7117 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3019 -1.4926 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 -1.2222 1.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6870 -0.3753 2.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 -0.0256 3.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6757 -2.4282 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9186 -2.2015 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 -2.7052 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 0.4195 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2983 2.4894 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 0.9763 3.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3099 2.1110 3.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 0.9496 3.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1186 1.9597 -5.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3665 5.4037 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 6.7559 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5290 6.2917 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 5.9516 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0741 4.3869 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2388 1.4126 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5202 -2.0654 -5.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9804 -0.4372 -5.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9502 -0.8525 -3.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 -1.8294 -6.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1865 -0.5148 -6.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6948 -0.1715 -6.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1386 -2.0793 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2036 -2.1786 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7406 -0.6638 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 -4.0302 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5877 -4.1929 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4370 -4.1028 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 -1.5438 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
19 20 2 0 0 0 0
9 39 1 0 0 0 0
20 21 1 0 0 0 0
10 3 2 0 0 0 0
21 23 2 0 0 0 0
3 4 1 0 0 0 0
23 25 1 0 0 0 0
25 26 2 0 0 0 0
19 26 1 0 0 0 0
6 7 1 0 0 0 0
37 11 1 0 0 0 0
39 38 1 0 0 0 0
4 6 2 0 0 0 0
19 17 1 0 0 0 0
26 14 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
15 14 1 0 0 0 0
38 37 2 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
11 12 2 0 0 0 0
14 13 2 0 0 0 0
13 30 1 0 0 0 0
30 27 1 0 0 0 0
27 15 1 0 0 0 0
12 32 1 0 0 0 0
30 31 2 0 0 0 0
32 34 1 0 0 0 0
17 18 2 0 0 0 0
34 37 1 0 0 0 0
21 22 1 0 0 0 0
23 24 1 0 0 0 0
39 40 2 0 0 0 0
27 28 1 0 0 0 0
4 5 1 0 0 0 0
27 29 1 0 0 0 0
32 33 2 0 0 0 0
34 35 1 0 0 0 0
11 10 1 0 0 0 0
34 36 1 0 0 0 0
12 13 1 0 0 0 0
3 2 1 0 0 0 0
9 10 1 0 0 0 0
2 1 1 0 0 0 0
38 68 1 0 0 0 0
8 48 1 0 0 0 0
5 44 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
7 47 1 0 0 0 0
20 50 1 0 0 0 0
25 55 1 0 0 0 0
16 49 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
24 54 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
M END
> <DATABASE_ID>
NP0042663
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C(C([H])=C2C(=O)C([H])=C3C(=C(C(=O)C3(C([H])([H])[H])C([H])([H])[H])C3=C4C(=C([H])C(=O)C5=C([H])C(=C(O[H])C(OC([H])([H])[H])=C45)C([H])([H])[H])C(C3=O)(C([H])([H])[H])C([H])([H])[H])C2=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C33H28O7/c1-13-8-15-16(10-20(13)34)23-18(11-21(15)35)32(3,4)30(38)26(23)27-25-19(33(5,6)31(27)39)12-22(36)17-9-14(2)28(37)29(40-7)24(17)25/h8-12,34,37H,1-7H3
> <INCHI_KEY>
FCJGZRQPWDAWMH-UHFFFAOYSA-N
> <FORMULA>
C33H28O7
> <MOLECULAR_WEIGHT>
536.58
> <EXACT_MASS>
536.183503242
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
68
> <JCHEM_AVERAGE_POLARIZABILITY>
56.17628474702164
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
8-hydroxy-1-{8-hydroxy-3,3,7-trimethyl-2,5-dioxo-2H,3H,5H-cyclopenta[a]naphthalen-1-yl}-9-methoxy-3,3,7-trimethyl-2H,3H,5H-cyclopenta[a]naphthalene-2,5-dione
> <ALOGPS_LOGP>
5.01
> <JCHEM_LOGP>
5.305984899000001
> <ALOGPS_LOGS>
-5.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.342355769685707
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.563052516805759
> <JCHEM_PKA_STRONGEST_BASIC>
-4.913559612093845
> <JCHEM_POLAR_SURFACE_AREA>
117.97
> <JCHEM_REFRACTIVITY>
153.40339999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.38e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-1-{8-hydroxy-3,3,7-trimethyl-2,5-dioxocyclopenta[a]naphthalen-1-yl}-9-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0042663 (trigoxyphin T)
RDKit 3D
68 73 0 0 0 0 0 0 0 0999 V2000
3.1984 -2.0838 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8398 -0.7062 -1.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3183 -0.2035 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2159 0.4955 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4963 0.7181 0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 0.9521 2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8136 1.6712 3.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 0.6619 2.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6368 -0.0063 1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9794 -0.3811 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 -0.9586 -0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 -0.9714 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 -0.4340 -2.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8606 0.8226 -3.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7805 0.8260 -4.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4039 1.9397 -4.6169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1644 3.2271 -3.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8090 4.2188 -4.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1204 3.2752 -2.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 4.5216 -2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 4.6413 -1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5102 5.9855 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9176 3.4898 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 3.4920 -0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6132 2.2487 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4372 2.1078 -2.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 -0.5698 -4.7567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4356 -1.0011 -4.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2486 -0.7795 -6.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2555 -1.3352 -3.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2661 -2.5549 -3.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5126 -1.6724 -1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9637 -1.7863 -3.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1804 -2.1917 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6448 -1.7541 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 -3.7117 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3019 -1.4926 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5937 -1.2222 1.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6870 -0.3753 2.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 -0.0256 3.5399 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6757 -2.4282 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9186 -2.2015 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 -2.7052 -0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 0.4195 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2983 2.4894 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5767 0.9763 3.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3099 2.1110 3.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 0.9496 3.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1186 1.9597 -5.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3665 5.4037 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 6.7559 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5290 6.2917 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4041 5.9516 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0741 4.3869 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2388 1.4126 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5202 -2.0654 -5.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9804 -0.4372 -5.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9502 -0.8525 -3.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 -1.8294 -6.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1865 -0.5148 -6.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6948 -0.1715 -6.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1386 -2.0793 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2036 -2.1786 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7406 -0.6638 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 -4.0302 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5877 -4.1929 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4370 -4.1028 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 -1.5438 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
19 20 2 0
9 39 1 0
20 21 1 0
10 3 2 0
21 23 2 0
3 4 1 0
23 25 1 0
25 26 2 0
19 26 1 0
6 7 1 0
37 11 1 0
39 38 1 0
4 6 2 0
19 17 1 0
26 14 1 0
15 16 2 0
16 17 1 0
15 14 1 0
38 37 2 0
6 8 1 0
8 9 2 0
11 12 2 0
14 13 2 0
13 30 1 0
30 27 1 0
27 15 1 0
12 32 1 0
30 31 2 0
32 34 1 0
17 18 2 0
34 37 1 0
21 22 1 0
23 24 1 0
39 40 2 0
27 28 1 0
4 5 1 0
27 29 1 0
32 33 2 0
34 35 1 0
11 10 1 0
34 36 1 0
12 13 1 0
3 2 1 0
9 10 1 0
2 1 1 0
38 68 1 0
8 48 1 0
5 44 1 0
7 45 1 0
7 46 1 0
7 47 1 0
20 50 1 0
25 55 1 0
16 49 1 0
22 51 1 0
22 52 1 0
22 53 1 0
24 54 1 0
28 56 1 0
28 57 1 0
28 58 1 0
29 59 1 0
29 60 1 0
29 61 1 0
35 62 1 0
35 63 1 0
35 64 1 0
36 65 1 0
36 66 1 0
36 67 1 0
1 41 1 0
1 42 1 0
1 43 1 0
M END
PDB for NP0042663 (trigoxyphin T)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 3.198 -2.084 -0.840 0.00 0.00 C+0 HETATM 2 O UNK 0 2.840 -0.706 -1.021 0.00 0.00 O+0 HETATM 3 C UNK 0 2.318 -0.204 0.148 0.00 0.00 C+0 HETATM 4 C UNK 0 3.216 0.496 0.972 0.00 0.00 C+0 HETATM 5 O UNK 0 4.496 0.718 0.539 0.00 0.00 O+0 HETATM 6 C UNK 0 2.843 0.952 2.234 0.00 0.00 C+0 HETATM 7 C UNK 0 3.814 1.671 3.122 0.00 0.00 C+0 HETATM 8 C UNK 0 1.550 0.662 2.678 0.00 0.00 C+0 HETATM 9 C UNK 0 0.637 -0.006 1.842 0.00 0.00 C+0 HETATM 10 C UNK 0 0.979 -0.381 0.525 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.104 -0.959 -0.309 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.233 -0.971 -1.649 0.00 0.00 C+0 HETATM 13 C UNK 0 0.555 -0.434 -2.710 0.00 0.00 C+0 HETATM 14 C UNK 0 0.861 0.823 -3.081 0.00 0.00 C+0 HETATM 15 C UNK 0 1.781 0.826 -4.213 0.00 0.00 C+0 HETATM 16 C UNK 0 2.404 1.940 -4.617 0.00 0.00 C+0 HETATM 17 C UNK 0 2.164 3.227 -3.925 0.00 0.00 C+0 HETATM 18 O UNK 0 2.809 4.219 -4.245 0.00 0.00 O+0 HETATM 19 C UNK 0 1.120 3.275 -2.865 0.00 0.00 C+0 HETATM 20 C UNK 0 0.810 4.522 -2.295 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.207 4.641 -1.339 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.510 5.986 -0.746 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.918 3.490 -0.997 0.00 0.00 C+0 HETATM 24 O UNK 0 -1.948 3.492 -0.100 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.613 2.249 -1.564 0.00 0.00 C+0 HETATM 26 C UNK 0 0.437 2.108 -2.477 0.00 0.00 C+0 HETATM 27 C UNK 0 1.971 -0.570 -4.757 0.00 0.00 C+0 HETATM 28 C UNK 0 3.436 -1.001 -4.833 0.00 0.00 C+0 HETATM 29 C UNK 0 1.249 -0.780 -6.087 0.00 0.00 C+0 HETATM 30 C UNK 0 1.256 -1.335 -3.663 0.00 0.00 C+0 HETATM 31 O UNK 0 1.266 -2.555 -3.538 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.513 -1.672 -1.940 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.964 -1.786 -3.074 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.180 -2.192 -0.683 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.645 -1.754 -0.646 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.042 -3.712 -0.614 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.302 -1.493 0.327 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.594 -1.222 1.605 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.687 -0.375 2.416 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.027 -0.026 3.540 0.00 0.00 O+0 HETATM 41 H UNK 0 3.676 -2.428 -1.762 0.00 0.00 H+0 HETATM 42 H UNK 0 3.919 -2.201 -0.022 0.00 0.00 H+0 HETATM 43 H UNK 0 2.315 -2.705 -0.660 0.00 0.00 H+0 HETATM 44 H UNK 0 4.524 0.420 -0.390 0.00 0.00 H+0 HETATM 45 H UNK 0 4.298 2.489 2.579 0.00 0.00 H+0 HETATM 46 H UNK 0 4.577 0.976 3.486 0.00 0.00 H+0 HETATM 47 H UNK 0 3.310 2.111 3.990 0.00 0.00 H+0 HETATM 48 H UNK 0 1.245 0.950 3.684 0.00 0.00 H+0 HETATM 49 H UNK 0 3.119 1.960 -5.431 0.00 0.00 H+0 HETATM 50 H UNK 0 1.367 5.404 -2.611 0.00 0.00 H+0 HETATM 51 H UNK 0 0.173 6.756 -1.118 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.529 6.292 -1.004 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.404 5.952 0.343 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.074 4.387 0.253 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.239 1.413 -1.276 0.00 0.00 H+0 HETATM 56 H UNK 0 3.520 -2.065 -5.082 0.00 0.00 H+0 HETATM 57 H UNK 0 3.980 -0.437 -5.598 0.00 0.00 H+0 HETATM 58 H UNK 0 3.950 -0.853 -3.877 0.00 0.00 H+0 HETATM 59 H UNK 0 1.297 -1.829 -6.398 0.00 0.00 H+0 HETATM 60 H UNK 0 0.187 -0.515 -6.019 0.00 0.00 H+0 HETATM 61 H UNK 0 1.695 -0.172 -6.882 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.139 -2.079 0.276 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.204 -2.179 -1.488 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.741 -0.664 -0.715 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.996 -4.030 -0.697 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.588 -4.193 -1.434 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.437 -4.103 0.330 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.508 -1.544 2.090 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 3 1 CONECT 3 10 4 2 CONECT 4 3 6 5 CONECT 5 4 44 CONECT 6 7 4 8 CONECT 7 6 45 46 47 CONECT 8 6 9 48 CONECT 9 39 8 10 CONECT 10 3 11 9 CONECT 11 37 12 10 CONECT 12 11 32 13 CONECT 13 14 30 12 CONECT 14 26 15 13 CONECT 15 16 14 27 CONECT 16 15 17 49 CONECT 17 19 16 18 CONECT 18 17 CONECT 19 20 26 17 CONECT 20 19 21 50 CONECT 21 20 23 22 CONECT 22 21 51 52 53 CONECT 23 21 25 24 CONECT 24 23 54 CONECT 25 23 26 55 CONECT 26 25 19 14 CONECT 27 30 15 28 29 CONECT 28 27 56 57 58 CONECT 29 27 59 60 61 CONECT 30 13 27 31 CONECT 31 30 CONECT 32 12 34 33 CONECT 33 32 CONECT 34 32 37 35 36 CONECT 35 34 62 63 64 CONECT 36 34 65 66 67 CONECT 37 11 38 34 CONECT 38 39 37 68 CONECT 39 9 38 40 CONECT 40 39 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 5 CONECT 45 7 CONECT 46 7 CONECT 47 7 CONECT 48 8 CONECT 49 16 CONECT 50 20 CONECT 51 22 CONECT 52 22 CONECT 53 22 CONECT 54 24 CONECT 55 25 CONECT 56 28 CONECT 57 28 CONECT 58 28 CONECT 59 29 CONECT 60 29 CONECT 61 29 CONECT 62 35 CONECT 63 35 CONECT 64 35 CONECT 65 36 CONECT 66 36 CONECT 67 36 CONECT 68 38 MASTER 0 0 0 0 0 0 0 0 68 0 146 0 END SMILES for NP0042663 (trigoxyphin T)[H]OC1=C(C([H])=C2C(=O)C([H])=C3C(=C(C(=O)C3(C([H])([H])[H])C([H])([H])[H])C3=C4C(=C([H])C(=O)C5=C([H])C(=C(O[H])C(OC([H])([H])[H])=C45)C([H])([H])[H])C(C3=O)(C([H])([H])[H])C([H])([H])[H])C2=C1[H])C([H])([H])[H] INCHI for NP0042663 (trigoxyphin T)InChI=1S/C33H28O7/c1-13-8-15-16(10-20(13)34)23-18(11-21(15)35)32(3,4)30(38)26(23)27-25-19(33(5,6)31(27)39)12-22(36)17-9-14(2)28(37)29(40-7)24(17)25/h8-12,34,37H,1-7H3 3D Structure for NP0042663 (trigoxyphin T) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C33H28O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 536.5800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 536.18350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 8-hydroxy-1-{8-hydroxy-3,3,7-trimethyl-2,5-dioxo-2H,3H,5H-cyclopenta[a]naphthalen-1-yl}-9-methoxy-3,3,7-trimethyl-2H,3H,5H-cyclopenta[a]naphthalene-2,5-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 8-hydroxy-1-{8-hydroxy-3,3,7-trimethyl-2,5-dioxocyclopenta[a]naphthalen-1-yl}-9-methoxy-3,3,7-trimethylcyclopenta[a]naphthalene-2,5-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C(C([H])=C2C(=O)C([H])=C3C(=C(C(=O)C3(C([H])([H])[H])C([H])([H])[H])C3=C4C(=C([H])C(=O)C5=C([H])C(=C(O[H])C(OC([H])([H])[H])=C45)C([H])([H])[H])C(C3=O)(C([H])([H])[H])C([H])([H])[H])C2=C1[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C33H28O7/c1-13-8-15-16(10-20(13)34)23-18(11-21(15)35)32(3,4)30(38)26(23)27-25-19(33(5,6)31(27)39)12-22(36)17-9-14(2)28(37)29(40-7)24(17)25/h8-12,34,37H,1-7H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FCJGZRQPWDAWMH-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Benzenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Naphthalenes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Naphthalenes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 73213143 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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