Showing NP-Card for Foeniculoside IV (NP0049571)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 21:14:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 21:14:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0049571 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Foeniculoside IV | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Foeniculoside IV belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Foeniculoside IV is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Foeniculoside IV has been detected, but not quantified in, fennels and herbs and spices. This could make foeniculoside IV a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0049571 (Foeniculoside IV)
Mrv0541 05061311382D
84 94 0 0 0 0 999 V2000
5.1741 0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2360 1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8770 1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3672 0.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 2.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5081 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5122 -2.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4910 2.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1320 2.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 2.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 -1.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9251 -2.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6643 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3970 -0.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2491 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0299 -0.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6023 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4291 1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3036 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1122 -0.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4418 0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9390 2.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 -2.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3389 -0.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9850 0.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4093 -1.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0503 -1.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3053 -0.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 -0.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 5.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1939 3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6462 1.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5605 -1.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7585 0.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9613 -2.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 5.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 4.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2253 -1.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 -4.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6444 -4.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1964 -4.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0034 -4.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2583 -3.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7063 -3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 -3.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9414 -5.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 -5.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0653 -3.6775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8994 -3.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5001 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8329 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9195 -0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2523 -0.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4984 -0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4118 0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2539 0.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6733 -0.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3389 -1.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8312 -0.9321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 0.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4574 -3.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 2 0 0 0 0
9 2 1 0 0 0 0
10 3 2 0 0 0 0
11 5 1 0 0 0 0
12 6 2 0 0 0 0
13 7 1 0 0 0 0
14 8 2 0 0 0 0
23 1 1 0 0 0 0
23 2 2 0 0 0 0
23 3 1 0 0 0 0
24 5 2 0 0 0 0
24 6 1 0 0 0 0
25 7 2 0 0 0 0
25 8 1 0 0 0 0
26 4 1 0 0 0 0
26 15 2 0 0 0 0
27 16 2 0 0 0 0
27 17 1 0 0 0 0
28 9 2 0 0 0 0
28 10 1 0 0 0 0
29 11 2 0 0 0 0
29 12 1 0 0 0 0
30 13 2 0 0 0 0
30 14 1 0 0 0 0
31 16 1 0 0 0 0
31 18 2 0 0 0 0
32 17 2 0 0 0 0
32 18 1 0 0 0 0
33 15 1 0 0 0 0
33 19 2 0 0 0 0
34 20 2 0 0 0 0
34 21 1 0 0 0 0
35 20 1 0 0 0 0
36 19 1 0 0 0 0
37 21 2 0 0 0 0
38 22 1 0 0 0 0
39 26 1 0 0 0 0
39 36 2 0 0 0 0
40 27 1 0 0 0 0
41 35 2 0 0 0 0
41 37 1 0 0 0 0
41 40 1 0 0 0 0
42 35 1 0 0 0 0
42 39 1 0 0 0 0
43 38 1 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 24 1 0 0 0 0
46 40 1 0 0 0 0
47 25 1 0 0 0 0
47 42 1 0 0 0 0
48 45 1 0 0 0 0
49 22 1 0 0 0 0
50 28 1 0 0 0 0
51 29 1 0 0 0 0
52 31 1 0 0 0 0
53 32 1 0 0 0 0
54 33 1 0 0 0 0
55 43 1 0 0 0 0
56 44 1 0 0 0 0
57 45 1 0 0 0 0
58 34 1 0 0 0 0
58 48 1 0 0 0 0
59 36 1 0 0 0 0
59 47 1 0 0 0 0
60 37 1 0 0 0 0
60 46 1 0 0 0 0
61 38 1 0 0 0 0
61 48 1 0 0 0 0
63 62 1 0 0 0 0
64 63 1 0 0 0 0
65 64 1 0 0 0 0
66 65 1 0 0 0 0
67 66 1 0 0 0 0
68 62 1 0 0 0 0
69 64 1 0 0 0 0
70 65 1 0 0 0 0
71 66 1 0 0 0 0
72 63 1 0 0 0 0
72 67 1 0 0 0 0
74 73 1 0 0 0 0
75 74 1 0 0 0 0
76 75 1 0 0 0 0
77 76 1 0 0 0 0
78 77 1 0 0 0 0
79 73 1 0 0 0 0
80 75 1 0 0 0 0
81 76 1 0 0 0 0
82 77 1 0 0 0 0
83 74 1 0 0 0 0
83 78 1 0 0 0 0
54 67 1 0 0 0 0
30 84 1 0 0 0 0
53 78 1 0 0 0 0
M END
3D SDF for NP0049571 (Foeniculoside IV)
Mrv0541 05061311382D
84 94 0 0 0 0 999 V2000
5.1741 0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2360 1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8770 1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3672 0.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 2.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5081 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5122 -2.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4910 2.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1320 2.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 2.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 -1.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9251 -2.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6643 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3970 -0.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2491 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0299 -0.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6023 -2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4291 1.3003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3036 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1122 -0.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4418 0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9390 2.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 -2.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3389 -0.9786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9850 0.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4093 -1.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0503 -1.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3053 -0.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9704 -0.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 5.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1939 3.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6462 1.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5605 -1.7434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7585 0.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9613 -2.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 5.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 4.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2253 -1.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 -4.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6444 -4.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1964 -4.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0034 -4.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2583 -3.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7063 -3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2854 -3.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9414 -5.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 -5.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0653 -3.6775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8994 -3.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5001 1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8329 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9195 -0.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2523 -0.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4984 -0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4118 0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2539 0.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6733 -0.6320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3389 -1.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8312 -0.9321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0790 0.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4574 -3.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 2 0 0 0 0
9 2 1 0 0 0 0
10 3 2 0 0 0 0
11 5 1 0 0 0 0
12 6 2 0 0 0 0
13 7 1 0 0 0 0
14 8 2 0 0 0 0
23 1 1 0 0 0 0
23 2 2 0 0 0 0
23 3 1 0 0 0 0
24 5 2 0 0 0 0
24 6 1 0 0 0 0
25 7 2 0 0 0 0
25 8 1 0 0 0 0
26 4 1 0 0 0 0
26 15 2 0 0 0 0
27 16 2 0 0 0 0
27 17 1 0 0 0 0
28 9 2 0 0 0 0
28 10 1 0 0 0 0
29 11 2 0 0 0 0
29 12 1 0 0 0 0
30 13 2 0 0 0 0
30 14 1 0 0 0 0
31 16 1 0 0 0 0
31 18 2 0 0 0 0
32 17 2 0 0 0 0
32 18 1 0 0 0 0
33 15 1 0 0 0 0
33 19 2 0 0 0 0
34 20 2 0 0 0 0
34 21 1 0 0 0 0
35 20 1 0 0 0 0
36 19 1 0 0 0 0
37 21 2 0 0 0 0
38 22 1 0 0 0 0
39 26 1 0 0 0 0
39 36 2 0 0 0 0
40 27 1 0 0 0 0
41 35 2 0 0 0 0
41 37 1 0 0 0 0
41 40 1 0 0 0 0
42 35 1 0 0 0 0
42 39 1 0 0 0 0
43 38 1 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 24 1 0 0 0 0
46 40 1 0 0 0 0
47 25 1 0 0 0 0
47 42 1 0 0 0 0
48 45 1 0 0 0 0
49 22 1 0 0 0 0
50 28 1 0 0 0 0
51 29 1 0 0 0 0
52 31 1 0 0 0 0
53 32 1 0 0 0 0
54 33 1 0 0 0 0
55 43 1 0 0 0 0
56 44 1 0 0 0 0
57 45 1 0 0 0 0
58 34 1 0 0 0 0
58 48 1 0 0 0 0
59 36 1 0 0 0 0
59 47 1 0 0 0 0
60 37 1 0 0 0 0
60 46 1 0 0 0 0
61 38 1 0 0 0 0
61 48 1 0 0 0 0
63 62 1 0 0 0 0
64 63 1 0 0 0 0
65 64 1 0 0 0 0
66 65 1 0 0 0 0
67 66 1 0 0 0 0
68 62 1 0 0 0 0
69 64 1 0 0 0 0
70 65 1 0 0 0 0
71 66 1 0 0 0 0
72 63 1 0 0 0 0
72 67 1 0 0 0 0
74 73 1 0 0 0 0
75 74 1 0 0 0 0
76 75 1 0 0 0 0
77 76 1 0 0 0 0
78 77 1 0 0 0 0
79 73 1 0 0 0 0
80 75 1 0 0 0 0
81 76 1 0 0 0 0
82 77 1 0 0 0 0
83 74 1 0 0 0 0
83 78 1 0 0 0 0
54 67 1 0 0 0 0
30 84 1 0 0 0 0
53 78 1 0 0 0 0
M END
> <DATABASE_ID>
NP0049571
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OCC1OC(OC2=CC(C3C(OC4=C3C(\C=C\C3=CC=C(O)C=C3)=CC(OC3OC(CO)C(O)C(O)C3O)=C4)C3=CC=C(O)C=C3)=C3C(C(OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C60H62O24/c61-22-40-47(68)50(71)53(74)58(82-40)77-34-17-29(15-33(67)18-34)44-45-37(19-36(79-60-55(76)52(73)49(70)42(24-63)84-60)21-39(45)81-56(44)26-5-11-31(65)12-6-26)46-43-28(4-1-25-2-9-30(64)10-3-25)16-35(78-59-54(75)51(72)48(69)41(23-62)83-59)20-38(43)80-57(46)27-7-13-32(66)14-8-27/h1-21,40-42,44,46-76H,22-24H2/b4-1+
> <INCHI_KEY>
OERCOQRGXRNZRU-DAFODLJHSA-N
> <FORMULA>
C60H62O24
> <MOLECULAR_WEIGHT>
1167.1199
> <EXACT_MASS>
1166.363102912
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
115.93239978777007
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
2.41
> <JCHEM_LOGP>
1.7143937736666672
> <ALOGPS_LOGS>
-4.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.272576090780245
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.844629424066204
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465902358707
> <JCHEM_POLAR_SURFACE_AREA>
397.5200000000001
> <JCHEM_REFRACTIVITY>
289.05670000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.42e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0049571 (Foeniculoside IV)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 9.658 0.963 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 11.641 2.747 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.104 3.572 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.152 0.643 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.090 4.176 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.090 1.509 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.948 -1.964 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.823 -3.862 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 12.117 4.212 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.580 5.036 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.630 4.176 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.630 1.509 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.147 -3.046 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.727 -4.943 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.707 -1.967 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.741 -1.130 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.465 1.249 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.922 -0.985 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.724 -3.751 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.258 2.073 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.924 4.383 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 4.924 9.003 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.134 2.427 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.320 2.843 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.433 -2.371 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 7.676 -0.822 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.825 0.407 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.086 5.357 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.400 2.843 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.242 -4.536 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.633 -1.827 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.839 0.552 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 8.231 -3.431 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.258 3.613 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.924 1.303 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 5.694 -2.607 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 3.590 3.613 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 6.258 8.233 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 6.170 -1.142 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 2.126 1.597 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 3.590 2.073 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 4.924 -0.237 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 7.591 9.003 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 8.925 8.233 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 8.925 6.693 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 1.220 2.843 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 3.678 -1.142 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 7.591 5.923 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 4.924 10.543 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 11.562 6.821 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -4.940 2.843 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -1.046 -3.254 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -3.283 1.240 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 9.261 -4.576 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 7.591 10.543 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 10.259 9.003 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 10.259 5.923 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 7.591 4.383 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 4.154 -2.607 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 2.126 4.089 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 6.258 6.693 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 5.296 -8.145 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 6.803 -7.825 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 7.833 -8.970 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 9.340 -8.650 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 9.815 -7.185 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 8.785 -6.040 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 4.266 -7.001 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 7.357 -10.434 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 10.370 -9.794 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 11.322 -6.865 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 7.279 -6.360 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -8.400 1.883 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -7.155 0.977 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -7.316 -0.554 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.071 -1.460 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -4.664 -0.834 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.502 0.697 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -9.807 1.257 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 -8.723 -1.180 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -6.233 -2.991 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -3.418 -1.740 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -5.747 1.603 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -0.854 -5.618 0.000 0.00 0.00 O+0 CONECT 1 4 23 CONECT 2 9 23 CONECT 3 10 23 CONECT 4 1 26 CONECT 5 11 24 CONECT 6 12 24 CONECT 7 13 25 CONECT 8 14 25 CONECT 9 2 28 CONECT 10 3 28 CONECT 11 5 29 CONECT 12 6 29 CONECT 13 7 30 CONECT 14 8 30 CONECT 15 26 33 CONECT 16 27 31 CONECT 17 27 32 CONECT 18 31 32 CONECT 19 33 36 CONECT 20 34 35 CONECT 21 34 37 CONECT 22 38 49 CONECT 23 1 2 3 CONECT 24 5 6 46 CONECT 25 7 8 47 CONECT 26 4 15 39 CONECT 27 16 17 40 CONECT 28 9 10 50 CONECT 29 11 12 51 CONECT 30 13 14 84 CONECT 31 16 18 52 CONECT 32 17 18 53 CONECT 33 15 19 54 CONECT 34 20 21 58 CONECT 35 20 41 42 CONECT 36 19 39 59 CONECT 37 21 41 60 CONECT 38 22 43 61 CONECT 39 26 36 42 CONECT 40 27 41 46 CONECT 41 35 37 40 CONECT 42 35 39 47 CONECT 43 38 44 55 CONECT 44 43 45 56 CONECT 45 44 48 57 CONECT 46 24 40 60 CONECT 47 25 42 59 CONECT 48 45 58 61 CONECT 49 22 CONECT 50 28 CONECT 51 29 CONECT 52 31 CONECT 53 32 78 CONECT 54 33 67 CONECT 55 43 CONECT 56 44 CONECT 57 45 CONECT 58 34 48 CONECT 59 36 47 CONECT 60 37 46 CONECT 61 38 48 CONECT 62 63 68 CONECT 63 62 64 72 CONECT 64 63 65 69 CONECT 65 64 66 70 CONECT 66 65 67 71 CONECT 67 66 72 54 CONECT 68 62 CONECT 69 64 CONECT 70 65 CONECT 71 66 CONECT 72 63 67 CONECT 73 74 79 CONECT 74 73 75 83 CONECT 75 74 76 80 CONECT 76 75 77 81 CONECT 77 76 78 82 CONECT 78 77 83 53 CONECT 79 73 CONECT 80 75 CONECT 81 76 CONECT 82 77 CONECT 83 74 78 CONECT 84 30 MASTER 0 0 0 0 0 0 0 0 84 0 188 0 END SMILES for NP0049571 (Foeniculoside IV)OCC1OC(OC2=CC(C3C(OC4=C3C(\C=C\C3=CC=C(O)C=C3)=CC(OC3OC(CO)C(O)C(O)C3O)=C4)C3=CC=C(O)C=C3)=C3C(C(OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C(O)C(O)C1O INCHI for NP0049571 (Foeniculoside IV)InChI=1S/C60H62O24/c61-22-40-47(68)50(71)53(74)58(82-40)77-34-17-29(15-33(67)18-34)44-45-37(19-36(79-60-55(76)52(73)49(70)42(24-63)84-60)21-39(45)81-56(44)26-5-11-31(65)12-6-26)46-43-28(4-1-25-2-9-30(64)10-3-25)16-35(78-59-54(75)51(72)48(69)41(23-62)83-59)20-38(43)80-57(46)27-7-13-32(66)14-8-27/h1-21,40-42,44,46-76H,22-24H2/b4-1+ 3D Structure for NP0049571 (Foeniculoside IV) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H62O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1167.1199 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1166.36310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{[3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-{[3-(3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 168010-13-7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OCC1OC(OC2=CC(C3C(OC4=C3C(\C=C\C3=CC=C(O)C=C3)=CC(OC3OC(CO)C(O)C(O)C3O)=C4)C3=CC=C(O)C=C3)=C3C(C(OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H62O24/c61-22-40-47(68)50(71)53(74)58(82-40)77-34-17-29(15-33(67)18-34)44-45-37(19-36(79-60-55(76)52(73)49(70)42(24-63)84-60)21-39(45)81-56(44)26-5-11-31(65)12-6-26)46-43-28(4-1-25-2-9-30(64)10-3-25)16-35(78-59-54(75)51(72)48(69)41(23-62)83-59)20-38(43)80-57(46)27-7-13-32(66)14-8-27/h1-21,40-42,44,46-76H,22-24H2/b4-1+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OERCOQRGXRNZRU-DAFODLJHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | 2-arylbenzofuran flavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | 2-arylbenzofuran flavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| 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 | HMDB0040128 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB019821 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752778 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
