Showing NP-Card for Gossypurpurin (NP0336686)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 07:24:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 07:24:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0336686 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gossypurpurin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Gossypurpurin belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Gossypurpurin is a very strong basic compound (based on its pKa). Outside of the human body, gossypurpurin has been detected, but not quantified in, fats and oils. This could make gossypurpurin a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0336686 (Gossypurpurin)
Mrv0541 05061312142D
75 84 0 0 0 0 999 V2000
2.9655 -4.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 -3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1687 5.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9268 4.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2565 3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8044 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0629 -2.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 -1.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6354 -1.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0149 2.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5684 -0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 1.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2192 -2.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2568 3.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9734 0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0751 0.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0621 -2.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 3.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0501 -3.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1981 5.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1494 2.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0542 -1.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3038 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 2.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8979 -0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1018 0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8877 -2.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4719 3.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2936 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3432 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3091 -2.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8999 3.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 -3.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5013 4.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3875 2.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 -1.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0568 -1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4132 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1414 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3838 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6407 -2.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1712 3.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5087 0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3937 0.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8140 1.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1170 -0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2245 -3.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9293 4.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7252 -1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4715 -4.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 4.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7389 2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3696 -1.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9675 2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0884 -1.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4619 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 0.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9448 -0.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9354 1.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7305 -3.1171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 0.6132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3280 3.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8929 -4.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 4.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4782 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8412 2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3869 -4.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2593 5.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8565 3.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3549 -2.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 2.8688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 -0.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0674 1.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19 1 1 0 0 0 0
19 2 1 0 0 0 0
20 3 1 0 0 0 0
20 4 1 0 0 0 0
21 5 1 0 0 0 0
21 6 1 0 0 0 0
22 7 1 0 0 0 0
22 8 1 0 0 0 0
23 9 1 0 0 0 0
23 13 2 0 0 0 0
24 10 1 0 0 0 0
24 14 2 0 0 0 0
25 11 1 0 0 0 0
25 15 1 0 0 0 0
26 12 1 0 0 0 0
26 16 1 0 0 0 0
27 13 1 0 0 0 0
28 14 1 0 0 0 0
29 15 2 0 0 0 0
30 16 2 0 0 0 0
31 17 1 0 0 0 0
32 18 1 0 0 0 0
33 19 1 0 0 0 0
33 27 2 0 0 0 0
34 20 1 0 0 0 0
34 28 2 0 0 0 0
35 21 1 0 0 0 0
35 29 1 0 0 0 0
36 22 1 0 0 0 0
36 30 1 0 0 0 0
37 23 1 0 0 0 0
38 24 1 0 0 0 0
39 25 2 0 0 0 0
39 37 1 0 0 0 0
40 26 2 0 0 0 0
40 38 1 0 0 0 0
41 27 1 0 0 0 0
41 31 2 0 0 0 0
42 28 1 0 0 0 0
42 32 2 0 0 0 0
43 29 1 0 0 0 0
44 30 1 0 0 0 0
45 43 1 0 0 0 0
46 44 1 0 0 0 0
47 31 1 0 0 0 0
48 32 1 0 0 0 0
49 37 2 0 0 0 0
49 41 1 0 0 0 0
50 38 2 0 0 0 0
50 42 1 0 0 0 0
51 33 1 0 0 0 0
51 47 2 0 0 0 0
52 34 1 0 0 0 0
52 48 2 0 0 0 0
53 35 2 0 0 0 0
54 36 2 0 0 0 0
55 45 1 0 0 0 0
55 53 1 0 0 0 0
56 46 1 0 0 0 0
56 54 1 0 0 0 0
57 39 1 0 0 0 0
57 43 2 0 0 0 0
58 40 1 0 0 0 0
58 44 2 0 0 0 0
59 46 2 0 0 0 0
60 45 2 0 0 0 0
61 17 2 0 0 0 0
62 59 1 0 0 0 0
62 60 1 0 0 0 0
63 18 2 0 0 0 0
64 47 1 0 0 0 0
65 48 1 0 0 0 0
66 49 1 0 0 0 0
67 50 1 0 0 0 0
68 51 1 0 0 0 0
69 52 1 0 0 0 0
70 53 1 0 0 0 0
71 54 1 0 0 0 0
72 55 2 0 0 0 0
73 56 2 0 0 0 0
74 57 1 0 0 0 0
74 59 1 0 0 0 0
75 58 1 0 0 0 0
75 60 1 0 0 0 0
M END
3D SDF for NP0336686 (Gossypurpurin)
Mrv0541 05061312142D
75 84 0 0 0 0 999 V2000
2.9655 -4.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 -3.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1687 5.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9268 4.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2565 3.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8044 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0629 -2.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 -1.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6354 -1.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0149 2.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5684 -0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 1.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2192 -2.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2568 3.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9734 0.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0751 0.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0621 -2.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 3.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0501 -3.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1981 5.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1494 2.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0542 -1.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3038 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2862 2.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8979 -0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1018 0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8877 -2.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4719 3.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2936 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3432 -0.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3091 -2.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8999 3.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 -3.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5013 4.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3875 2.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 -1.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0568 -1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4132 2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1414 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3838 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6407 -2.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1712 3.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5087 0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3937 0.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8140 1.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1170 -0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2245 -3.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9293 4.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7252 -1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 2.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4715 -4.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 4.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7389 2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3696 -1.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9675 2.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0884 -1.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4619 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3715 0.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9448 -0.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9354 1.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7305 -3.1171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9352 0.6132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3280 3.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8929 -4.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 4.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4782 -1.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8412 2.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3869 -4.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2593 5.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8565 3.4774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3549 -2.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 2.8688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 -0.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0674 1.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19 1 1 0 0 0 0
19 2 1 0 0 0 0
20 3 1 0 0 0 0
20 4 1 0 0 0 0
21 5 1 0 0 0 0
21 6 1 0 0 0 0
22 7 1 0 0 0 0
22 8 1 0 0 0 0
23 9 1 0 0 0 0
23 13 2 0 0 0 0
24 10 1 0 0 0 0
24 14 2 0 0 0 0
25 11 1 0 0 0 0
25 15 1 0 0 0 0
26 12 1 0 0 0 0
26 16 1 0 0 0 0
27 13 1 0 0 0 0
28 14 1 0 0 0 0
29 15 2 0 0 0 0
30 16 2 0 0 0 0
31 17 1 0 0 0 0
32 18 1 0 0 0 0
33 19 1 0 0 0 0
33 27 2 0 0 0 0
34 20 1 0 0 0 0
34 28 2 0 0 0 0
35 21 1 0 0 0 0
35 29 1 0 0 0 0
36 22 1 0 0 0 0
36 30 1 0 0 0 0
37 23 1 0 0 0 0
38 24 1 0 0 0 0
39 25 2 0 0 0 0
39 37 1 0 0 0 0
40 26 2 0 0 0 0
40 38 1 0 0 0 0
41 27 1 0 0 0 0
41 31 2 0 0 0 0
42 28 1 0 0 0 0
42 32 2 0 0 0 0
43 29 1 0 0 0 0
44 30 1 0 0 0 0
45 43 1 0 0 0 0
46 44 1 0 0 0 0
47 31 1 0 0 0 0
48 32 1 0 0 0 0
49 37 2 0 0 0 0
49 41 1 0 0 0 0
50 38 2 0 0 0 0
50 42 1 0 0 0 0
51 33 1 0 0 0 0
51 47 2 0 0 0 0
52 34 1 0 0 0 0
52 48 2 0 0 0 0
53 35 2 0 0 0 0
54 36 2 0 0 0 0
55 45 1 0 0 0 0
55 53 1 0 0 0 0
56 46 1 0 0 0 0
56 54 1 0 0 0 0
57 39 1 0 0 0 0
57 43 2 0 0 0 0
58 40 1 0 0 0 0
58 44 2 0 0 0 0
59 46 2 0 0 0 0
60 45 2 0 0 0 0
61 17 2 0 0 0 0
62 59 1 0 0 0 0
62 60 1 0 0 0 0
63 18 2 0 0 0 0
64 47 1 0 0 0 0
65 48 1 0 0 0 0
66 49 1 0 0 0 0
67 50 1 0 0 0 0
68 51 1 0 0 0 0
69 52 1 0 0 0 0
70 53 1 0 0 0 0
71 54 1 0 0 0 0
72 55 2 0 0 0 0
73 56 2 0 0 0 0
74 57 1 0 0 0 0
74 59 1 0 0 0 0
75 58 1 0 0 0 0
75 60 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336686
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)C1=C(O)C(=O)C2=C3NC(OC4=C2C1=CC(C)=C4C1=C(O)C2=C(C=N)C(O)=C(O)C(C(C)C)=C2C=C1C)=C1C(=O)C(O)=C(C(C)C)C2=CC(C)=C(C(O3)=C12)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C60H56N2O13/c1-19(2)33-27-13-23(9)37(49(66)41(27)31(17-61)47(64)51(33)68)39-25(11)15-29-35(21(5)6)53(70)55(72)45-43(29)57(39)74-59-46-44-30(36(22(7)8)54(71)56(46)73)16-26(12)40(58(44)75-60(45)62-59)38-24(10)14-28-34(20(3)4)52(69)48(65)32(18-63)42(28)50(38)67/h13-22,61-62,64-71H,1-12H3
> <INCHI_KEY>
UGHAANNLJNAXPH-UHFFFAOYSA-N
> <FORMULA>
C60H56N2O13
> <MOLECULAR_WEIGHT>
1013.0922
> <EXACT_MASS>
1012.378239888
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
111.41160918274741
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-{20-[8-carboximidoyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-4,15-dihydroxy-8,19-dimethyl-3,14-dioxo-5,16-bis(propan-2-yl)-11,22-dioxa-23-azahexacyclo[10.10.1.1²,⁶.1¹³,¹⁷.0¹⁰,²⁵.0²¹,²⁴]pentacosa-1,4,6,8,10(25),12,15,17,19,21(24)-decaen-9-yl}-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde
> <ALOGPS_LOGP>
6.47
> <JCHEM_LOGP>
12.646070978439631
> <ALOGPS_LOGS>
-5.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.293333101479636
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.740999127478886
> <JCHEM_PKA_STRONGEST_BASIC>
8.630100567438896
> <JCHEM_POLAR_SURFACE_AREA>
267.39
> <JCHEM_REFRACTIVITY>
320.43519999999984
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.15e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-[20-(8-carboximidoyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalen-2-yl)-4,15-dihydroxy-5,16-diisopropyl-8,19-dimethyl-3,14-dioxo-11,22-dioxa-23-azahexacyclo[10.10.1.1²,⁶.1¹³,¹⁷.0¹⁰,²⁵.0²¹,²⁴]pentacosa-1,4,6,8,10(25),12,15,17,19,21(24)-decaen-9-yl]-2,3,8-trihydroxy-4-isopropyl-6-methylnaphthalene-1-carbaldehyde
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0336686 (Gossypurpurin)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 5.536 -8.964 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.446 -6.530 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.315 10.937 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.730 8.676 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.812 6.121 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.835 3.658 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.984 -4.577 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.293 -2.254 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.919 -1.934 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 1.894 4.059 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 10.394 -0.947 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.406 2.379 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.009 -4.369 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.479 6.320 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.284 1.494 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.007 0.088 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 11.316 -4.916 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.852 6.130 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 5.694 -7.433 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.370 9.398 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.612 4.594 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.968 -3.038 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.167 -2.837 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.534 4.781 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.143 -0.049 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.057 1.637 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 7.257 -5.271 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.881 7.042 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.015 2.443 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.641 -0.698 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.910 -5.545 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.546 6.947 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.099 -6.803 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.936 8.581 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.190 4.004 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.626 -2.282 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 7.573 -2.208 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.771 3.964 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 7.731 -0.676 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.716 2.425 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 8.663 -4.642 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.186 6.225 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 6.550 1.838 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 0.735 0.109 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 5.253 2.837 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.085 -0.757 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 9.752 -7.077 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.601 8.486 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 8.820 -3.110 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.132 4.686 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 8.347 -7.706 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.296 9.303 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 6.979 4.967 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 0.690 -3.095 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 5.539 4.382 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 2.032 -2.330 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 6.462 0.236 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 0.693 1.725 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 3.630 -0.313 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 3.613 2.518 0.000 0.00 0.00 C+0 HETATM 61 N UNK 0 12.564 -5.819 0.000 0.00 0.00 N+0 HETATM 62 N UNK 0 3.612 1.145 0.000 0.00 0.00 N+0 HETATM 63 O UNK 0 -6.212 6.852 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 11.000 -7.980 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -4.962 9.208 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 10.226 -2.481 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -3.437 3.869 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 8.189 -9.238 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -2.351 10.842 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 7.199 6.491 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 0.662 -4.635 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 4.346 5.355 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 3.350 -3.127 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 5.169 -0.667 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 1.992 2.722 0.000 0.00 0.00 O+0 CONECT 1 19 CONECT 2 19 CONECT 3 20 CONECT 4 20 CONECT 5 21 CONECT 6 21 CONECT 7 22 CONECT 8 22 CONECT 9 23 CONECT 10 24 CONECT 11 25 CONECT 12 26 CONECT 13 23 27 CONECT 14 24 28 CONECT 15 25 29 CONECT 16 26 30 CONECT 17 31 61 CONECT 18 32 63 CONECT 19 1 2 33 CONECT 20 3 4 34 CONECT 21 5 6 35 CONECT 22 7 8 36 CONECT 23 9 13 37 CONECT 24 10 14 38 CONECT 25 11 15 39 CONECT 26 12 16 40 CONECT 27 13 33 41 CONECT 28 14 34 42 CONECT 29 15 35 43 CONECT 30 16 36 44 CONECT 31 17 41 47 CONECT 32 18 42 48 CONECT 33 19 27 51 CONECT 34 20 28 52 CONECT 35 21 29 53 CONECT 36 22 30 54 CONECT 37 23 39 49 CONECT 38 24 40 50 CONECT 39 25 37 57 CONECT 40 26 38 58 CONECT 41 27 31 49 CONECT 42 28 32 50 CONECT 43 29 45 57 CONECT 44 30 46 58 CONECT 45 43 55 60 CONECT 46 44 56 59 CONECT 47 31 51 64 CONECT 48 32 52 65 CONECT 49 37 41 66 CONECT 50 38 42 67 CONECT 51 33 47 68 CONECT 52 34 48 69 CONECT 53 35 55 70 CONECT 54 36 56 71 CONECT 55 45 53 72 CONECT 56 46 54 73 CONECT 57 39 43 74 CONECT 58 40 44 75 CONECT 59 46 62 74 CONECT 60 45 62 75 CONECT 61 17 CONECT 62 59 60 CONECT 63 18 CONECT 64 47 CONECT 65 48 CONECT 66 49 CONECT 67 50 CONECT 68 51 CONECT 69 52 CONECT 70 53 CONECT 71 54 CONECT 72 55 CONECT 73 56 CONECT 74 57 59 CONECT 75 58 60 MASTER 0 0 0 0 0 0 0 0 75 0 168 0 END SMILES for NP0336686 (Gossypurpurin)CC(C)C1=C(O)C(=O)C2=C3NC(OC4=C2C1=CC(C)=C4C1=C(O)C2=C(C=N)C(O)=C(O)C(C(C)C)=C2C=C1C)=C1C(=O)C(O)=C(C(C)C)C2=CC(C)=C(C(O3)=C12)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C INCHI for NP0336686 (Gossypurpurin)InChI=1S/C60H56N2O13/c1-19(2)33-27-13-23(9)37(49(66)41(27)31(17-61)47(64)51(33)68)39-25(11)15-29-35(21(5)6)53(70)55(72)45-43(29)57(39)74-59-46-44-30(36(22(7)8)54(71)56(46)73)16-26(12)40(58(44)75-60(45)62-59)38-24(10)14-28-34(20(3)4)52(69)48(65)32(18-63)42(28)50(38)67/h13-22,61-62,64-71H,1-12H3 3D Structure for NP0336686 (Gossypurpurin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H56N2O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1013.0922 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1012.37824 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 7-{20-[8-carboximidoyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-4,15-dihydroxy-8,19-dimethyl-3,14-dioxo-5,16-bis(propan-2-yl)-11,22-dioxa-23-azahexacyclo[10.10.1.1²,⁶.1¹³,¹⁷.0¹⁰,²⁵.0²¹,²⁴]pentacosa-1,4,6,8,10(25),12,15,17,19,21(24)-decaen-9-yl}-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 7-[20-(8-carboximidoyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalen-2-yl)-4,15-dihydroxy-5,16-diisopropyl-8,19-dimethyl-3,14-dioxo-11,22-dioxa-23-azahexacyclo[10.10.1.1²,⁶.1¹³,¹⁷.0¹⁰,²⁵.0²¹,²⁴]pentacosa-1,4,6,8,10(25),12,15,17,19,21(24)-decaen-9-yl]-2,3,8-trihydroxy-4-isopropyl-6-methylnaphthalene-1-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C1=C(O)C(=O)C2=C3NC(OC4=C2C1=CC(C)=C4C1=C(O)C2=C(C=N)C(O)=C(O)C(C(C)C)=C2C=C1C)=C1C(=O)C(O)=C(C(C)C)C2=CC(C)=C(C(O3)=C12)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H56N2O13/c1-19(2)33-27-13-23(9)37(49(66)41(27)31(17-61)47(64)51(33)68)39-25(11)15-29-35(21(5)6)53(70)55(72)45-43(29)57(39)74-59-46-44-30(36(22(7)8)54(71)56(46)73)16-26(12)40(58(44)75-60(45)62-59)38-24(10)14-28-34(20(3)4)52(69)48(65)32(18-63)42(28)50(38)67/h13-22,61-62,64-71H,1-12H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UGHAANNLJNAXPH-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Sesquiterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Sesquiterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic 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 | HMDB0040913 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB020752 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 21251472 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 135408694 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
