Showing NP-Card for 4',5,6-trimethoxyisoflavone-7-O-beta-D-glucopyranosyl(1-4)-alpha-L-rhamno+ (NP0034089)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 17:55:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:04:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0034089 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 4',5,6-trimethoxyisoflavone-7-O-beta-D-glucopyranosyl(1-4)-alpha-L-rhamno+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-(4-Methoxyphenyl)-5,6-dimethoxy-7-[3-O-[6-O-[4-O-(beta-D-glucopyranosyl)-alpha-L-rhamnopyranosyl]-beta-D-glucopyranosyl]-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]-4H-1-benzopyran-4-one belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. 4',5,6-trimethoxyisoflavone-7-O-beta-D-glucopyranosyl(1-4)-alpha-L-rhamno+ is found in Baphia bancoensis. 4',5,6-trimethoxyisoflavone-7-O-beta-D-glucopyranosyl(1-4)-alpha-L-rhamno+ was first documented in 2008 (Yao-Kouassi, P. A., et al.). Based on a literature review very few articles have been published on 3-(4-Methoxyphenyl)-5,6-dimethoxy-7-[3-O-[6-O-[4-O-(beta-D-glucopyranosyl)-alpha-L-rhamnopyranosyl]-beta-D-glucopyranosyl]-6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyloxy]-4H-1-benzopyran-4-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0034089 (4',5,6-trimethoxyisoflavone-7-O-beta-D-glucopyranosyl(1-4)-alpha-L-rhamno+)
Mrv1652306202119553D
143150 0 0 0 0 999 V2000
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M END
3D MOL for NP0034089 (4',5,6-trimethoxyisoflavone-7-O-beta-D-glucopyranosyl(1-4)-alpha-L-rhamno+)
RDKit 3D
143150 0 0 0 0 0 0 0 0999 V2000
11.1873 -1.1281 5.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8974 0.0451 -6.7680 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0413 -2.0656 -5.9771 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8307 -2.7907 -6.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7901 -2.9197 -4.7383 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9994 -4.0590 -5.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4291 -3.6054 -0.8691 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3298 -3.8495 -1.7793 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0343 -4.9299 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 -5.6262 -0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8530 -7.0308 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3669 -4.6864 1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3808 -5.2419 0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6337 -4.4850 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6454 -3.9517 2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0228 -3.5806 2.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9789 -3.7203 1.8364 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8288 -3.1383 5.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0751 -2.8415 6.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4945 -1.6438 4.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8503 -0.1083 5.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0628 -1.0591 6.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3802 -1.0214 3.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2117 -1.5372 2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0455 -2.1296 5.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4486 -3.3169 3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 -2.5227 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8618 -0.9882 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2146 -1.5306 3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3583 -2.4110 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7865 0.7958 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5925 2.4565 5.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1543 1.2448 3.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 2.5208 4.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7317 0.9028 5.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2368 3.1706 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1831 5.2034 3.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2156 3.4422 3.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2109 4.0287 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6485 1.7548 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1313 1.2443 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1409 -2.4025 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8506 -0.5136 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 -1.6400 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0749 -1.8217 -3.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9799 0.1661 -4.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6630 1.0138 -3.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8049 1.9383 -4.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1874 3.3472 -4.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 1.5391 -4.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 4.3542 -4.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5149 3.1167 -5.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7699 3.8061 -4.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 3.5557 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 2.8622 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 -0.4641 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 -0.7869 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 -0.8551 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 -2.9021 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 -1.4418 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6029 -1.3507 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8824 1.4280 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4406 -0.2424 3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 0.4392 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4129 1.9269 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 2.0561 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 3.3572 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3433 3.8004 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7237 5.3525 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7863 -1.0117 -5.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2344 -0.5523 -7.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 -1.8373 -6.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3998 -3.6667 -7.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7429 -3.3174 -4.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -4.4909 -4.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 -4.5133 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1439 -4.6306 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 -7.5517 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 -7.3527 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9086 -7.3144 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8749 -4.6896 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6903 -3.4102 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6019 -4.8034 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1310 -3.7463 6.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3221 -3.2133 7.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
29 16 1 0
16 15 1 0
15 14 1 0
14 65 1 0
65 31 1 0
31 29 1 0
16 17 1 0
35 36 1 0
47 48 1 0
49 46 1 0
44 43 1 0
46 45 1 0
45 44 1 0
23 25 1 0
25 27 1 0
27 19 1 0
19 20 1 0
20 21 1 0
21 23 1 0
25 26 1 0
44 53 1 0
27 28 1 0
53 51 1 0
19 18 1 0
17 18 1 0
51 49 1 0
42 55 1 0
73 70 2 0
55 57 1 0
70 67 1 0
57 38 1 0
67 12 2 0
38 39 1 0
12 11 1 0
11 10 2 0
10 73 1 0
39 40 1 0
40 42 1 0
55 56 1 0
57 58 1 0
10 9 1 0
73 74 1 0
74 7 1 0
7 8 2 0
8 9 1 0
74 75 2 0
38 37 1 0
70 71 1 0
36 37 1 0
71 72 1 0
33 32 1 0
67 68 1 0
68 69 1 0
46 47 1 0
7 6 1 0
6 5 2 0
59 35 1 0
5 4 1 0
35 34 1 0
4 3 2 0
34 33 1 0
3 77 1 0
33 63 1 0
77 76 2 0
76 6 1 0
63 61 1 0
3 2 1 0
61 59 1 0
2 1 1 0
12 13 1 0
14 13 1 0
42 43 1 0
23 24 1 0
49 50 1 0
51 52 1 0
53 54 1 0
59 60 1 0
61 62 1 0
63 64 1 0
40 41 1 0
29 30 1 0
31 32 1 0
65 66 1 0
21 22 1 0
47115 1 0
47116 1 0
52121 1 0
50119 1 0
49118 1 6
44113 1 1
51120 1 1
46114 1 6
54123 1 0
53122 1 6
48117 1 0
36105 1 0
36106 1 0
62131 1 0
60129 1 0
59128 1 1
33103 1 6
61130 1 6
35104 1 6
64133 1 0
63132 1 1
42112 1 6
38107 1 6
41109 1 0
41110 1 0
41111 1 0
40108 1 6
57126 1 1
55124 1 1
56125 1 0
58127 1 0
17 87 1 0
17 88 1 0
30101 1 0
29100 1 1
14 85 1 6
31102 1 6
16 86 1 6
66135 1 0
65134 1 1
23 94 1 6
19 89 1 6
22 91 1 0
22 92 1 0
22 93 1 0
21 90 1 1
27 98 1 6
25 96 1 1
26 97 1 0
28 99 1 0
11 84 1 0
8 83 1 0
72139 1 0
72140 1 0
72141 1 0
69136 1 0
69137 1 0
69138 1 0
5 82 1 0
4 81 1 0
77143 1 0
76142 1 0
1 78 1 0
1 79 1 0
1 80 1 0
24 95 1 0
M END
3D SDF for NP0034089 (4',5,6-trimethoxyisoflavone-7-O-beta-D-glucopyranosyl(1-4)-alpha-L-rhamno+)
Mrv1652306202119553D
143150 0 0 0 0 999 V2000
11.1873 -1.1281 5.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1863 -1.8635 6.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0099 -2.0791 5.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6867 -1.6134 4.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4379 -1.9080 3.8313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4948 -2.6709 4.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 -2.9659 3.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0572 -2.6192 4.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 -2.7908 4.1433 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5879 -3.4865 2.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2627 -3.6937 2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9952 -4.3800 1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2931 -4.5744 0.9962 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8959 -3.3477 0.5453 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9664 -3.0264 1.4211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6037 -1.7942 1.0820 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6757 -1.5525 2.1675 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4715 -0.3952 1.9569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8213 0.8171 2.3348 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8305 0.9698 3.7478 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 2.1178 4.2002 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6853 1.6819 4.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0714 3.2769 3.1839 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8775 4.5260 3.8513 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3898 3.2904 2.4084 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3975 4.4138 1.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5778 1.9719 1.6467 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0876 2.1364 0.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2102 -1.8219 -0.3366 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5492 -0.4741 -0.7172 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2481 -2.4159 -1.3908 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0303 -2.9327 -2.4923 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0961 -2.0859 -3.6415 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8590 -0.9198 -3.3464 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9823 -0.0579 -4.4997 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6684 1.2505 -4.0737 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9789 1.9078 -3.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8745 2.7205 -3.4283 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8285 1.8489 -3.8601 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5044 2.3677 -3.7911 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2750 3.4805 -4.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1091 2.7166 -2.3393 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5618 1.5435 -1.8246 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5217 1.7878 -0.8008 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7697 1.2108 -1.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9081 -0.1955 -0.9618 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9114 -1.0344 -1.7869 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1659 -2.4224 -1.6128 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8222 -0.5058 0.5509 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1196 -0.6932 1.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 0.6385 1.3273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6644 0.1581 2.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9980 1.2143 0.5341 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3197 2.2241 1.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3379 2.9844 -1.4472 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9744 3.8944 -0.3896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4790 3.6200 -2.2337 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0525 4.9288 -2.6579 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7720 -0.7731 -5.6043 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8974 0.0451 -6.7680 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0413 -2.0656 -5.9771 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8307 -2.7907 -6.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7901 -2.9197 -4.7383 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9994 -4.0590 -5.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4291 -3.6054 -0.8691 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3298 -3.8495 -1.7793 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0343 -4.9299 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7015 -5.6262 -0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8530 -7.0308 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3669 -4.6864 1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3808 -5.2419 0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6337 -4.4850 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6454 -3.9517 2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0228 -3.5806 2.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9789 -3.7203 1.8364 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8288 -3.1383 5.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0751 -2.8415 6.3694 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4945 -1.6438 4.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8503 -0.1083 5.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0628 -1.0591 6.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3802 -1.0214 3.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2117 -1.5372 2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0455 -2.1296 5.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4486 -3.3169 3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1681 -2.5227 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8618 -0.9882 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2146 -1.5306 3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3583 -2.4110 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7865 0.7958 1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5925 2.4565 5.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1543 1.2448 3.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 2.5208 4.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7317 0.9028 5.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2368 3.1706 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1831 5.2034 3.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2156 3.4422 3.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2109 4.0287 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6485 1.7548 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1313 1.2443 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1409 -2.4025 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8506 -0.5136 -1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5658 -1.6400 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0749 -1.8217 -3.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9799 0.1661 -4.8754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6630 1.0138 -3.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8049 1.9383 -4.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1874 3.3472 -4.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1353 1.5391 -4.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 4.3542 -4.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5149 3.1167 -5.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7699 3.8061 -4.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 3.5557 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 2.8622 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9137 -0.4641 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9944 -0.7869 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8781 -0.8551 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 -2.9021 -2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 -1.4418 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6029 -1.3507 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8824 1.4280 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4406 -0.2424 3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2421 0.4392 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4129 1.9269 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 2.0561 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5562 3.3572 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3433 3.8004 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7237 5.3525 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7863 -1.0117 -5.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2344 -0.5523 -7.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 -1.8373 -6.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3998 -3.6667 -7.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7429 -3.3174 -4.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -4.4909 -4.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0458 -4.5133 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1439 -4.6306 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 -7.5517 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 -7.3527 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9086 -7.3144 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8749 -4.6896 -1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6903 -3.4102 -0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6019 -4.8034 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1310 -3.7463 6.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3221 -3.2133 7.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
29 16 1 0 0 0 0
16 15 1 0 0 0 0
15 14 1 0 0 0 0
14 65 1 0 0 0 0
65 31 1 0 0 0 0
31 29 1 0 0 0 0
16 17 1 0 0 0 0
35 36 1 0 0 0 0
47 48 1 0 0 0 0
49 46 1 0 0 0 0
44 43 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
23 25 1 0 0 0 0
25 27 1 0 0 0 0
27 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 23 1 0 0 0 0
25 26 1 0 0 0 0
44 53 1 0 0 0 0
27 28 1 0 0 0 0
53 51 1 0 0 0 0
19 18 1 0 0 0 0
17 18 1 0 0 0 0
51 49 1 0 0 0 0
42 55 1 0 0 0 0
73 70 2 0 0 0 0
55 57 1 0 0 0 0
70 67 1 0 0 0 0
57 38 1 0 0 0 0
67 12 2 0 0 0 0
38 39 1 0 0 0 0
12 11 1 0 0 0 0
11 10 2 0 0 0 0
10 73 1 0 0 0 0
39 40 1 0 0 0 0
40 42 1 0 0 0 0
55 56 1 0 0 0 0
57 58 1 0 0 0 0
10 9 1 0 0 0 0
73 74 1 0 0 0 0
74 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
74 75 2 0 0 0 0
38 37 1 0 0 0 0
70 71 1 0 0 0 0
36 37 1 0 0 0 0
71 72 1 0 0 0 0
33 32 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
46 47 1 0 0 0 0
7 6 1 0 0 0 0
6 5 2 0 0 0 0
59 35 1 0 0 0 0
5 4 1 0 0 0 0
35 34 1 0 0 0 0
4 3 2 0 0 0 0
34 33 1 0 0 0 0
3 77 1 0 0 0 0
33 63 1 0 0 0 0
77 76 2 0 0 0 0
76 6 1 0 0 0 0
63 61 1 0 0 0 0
3 2 1 0 0 0 0
61 59 1 0 0 0 0
2 1 1 0 0 0 0
12 13 1 0 0 0 0
14 13 1 0 0 0 0
42 43 1 0 0 0 0
23 24 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
53 54 1 0 0 0 0
59 60 1 0 0 0 0
61 62 1 0 0 0 0
63 64 1 0 0 0 0
40 41 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
65 66 1 0 0 0 0
21 22 1 0 0 0 0
47115 1 0 0 0 0
47116 1 0 0 0 0
52121 1 0 0 0 0
50119 1 0 0 0 0
49118 1 6 0 0 0
44113 1 1 0 0 0
51120 1 1 0 0 0
46114 1 6 0 0 0
54123 1 0 0 0 0
53122 1 6 0 0 0
48117 1 0 0 0 0
36105 1 0 0 0 0
36106 1 0 0 0 0
62131 1 0 0 0 0
60129 1 0 0 0 0
59128 1 1 0 0 0
33103 1 6 0 0 0
61130 1 6 0 0 0
35104 1 6 0 0 0
64133 1 0 0 0 0
63132 1 1 0 0 0
42112 1 6 0 0 0
38107 1 6 0 0 0
41109 1 0 0 0 0
41110 1 0 0 0 0
41111 1 0 0 0 0
40108 1 6 0 0 0
57126 1 1 0 0 0
55124 1 1 0 0 0
56125 1 0 0 0 0
58127 1 0 0 0 0
17 87 1 0 0 0 0
17 88 1 0 0 0 0
30101 1 0 0 0 0
29100 1 1 0 0 0
14 85 1 6 0 0 0
31102 1 6 0 0 0
16 86 1 6 0 0 0
66135 1 0 0 0 0
65134 1 1 0 0 0
23 94 1 6 0 0 0
19 89 1 6 0 0 0
22 91 1 0 0 0 0
22 92 1 0 0 0 0
22 93 1 0 0 0 0
21 90 1 1 0 0 0
27 98 1 6 0 0 0
25 96 1 1 0 0 0
26 97 1 0 0 0 0
28 99 1 0 0 0 0
11 84 1 0 0 0 0
8 83 1 0 0 0 0
72139 1 0 0 0 0
72140 1 0 0 0 0
72141 1 0 0 0 0
69136 1 0 0 0 0
69137 1 0 0 0 0
69138 1 0 0 0 0
5 82 1 0 0 0 0
4 81 1 0 0 0 0
77143 1 0 0 0 0
76142 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
24 95 1 0 0 0 0
M END
> <DATABASE_ID>
NP0034089
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@]4([H])[C@@]([H])(O[H])[C@]([H])(OC5=C(OC([H])([H])[H])C(OC([H])([H])[H])=C6C(=O)C(=C([H])OC6=C5[H])C5=C([H])C([H])=C(OC([H])([H])[H])C([H])=C5[H])O[C@]([H])(C([H])([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H66O29/c1-15-26(50)31(55)35(59)44(70-15)69-14-24-30(54)43(39(63)48(75-24)72-21-10-20-25(42(66-5)41(21)65-4)27(51)19(12-67-20)17-6-8-18(64-3)9-7-17)77-47-37(61)33(57)29(53)23(74-47)13-68-45-38(62)34(58)40(16(2)71-45)76-46-36(60)32(56)28(52)22(11-49)73-46/h6-10,12,15-16,22-24,26,28-40,43-50,52-63H,11,13-14H2,1-5H3/t15-,16-,22+,23+,24+,26-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,43-,44+,45+,46-,47-,48+/m0/s1
> <INCHI_KEY>
AVCMLSBFHWJPIP-XLTVUXGTSA-N
> <FORMULA>
C48H66O29
> <MOLECULAR_WEIGHT>
1107.027
> <EXACT_MASS>
1106.368976105
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
143
> <JCHEM_AVERAGE_POLARIZABILITY>
106.8066012878087
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,6-dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.30
> <JCHEM_LOGP>
-4.696601506666666
> <ALOGPS_LOGS>
-2.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.005034860046617
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.609717773181687
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216157919807
> <JCHEM_POLAR_SURFACE_AREA>
429.51000000000005
> <JCHEM_REFRACTIVITY>
245.82090000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0034089 (4',5,6-trimethoxyisoflavone-7-O-beta-D-glucopyranosyl(1-4)-alpha-L-rhamno+)
RDKit 3D
143150 0 0 0 0 0 0 0 0999 V2000
11.1873 -1.1281 5.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2627 -3.6937 2.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3808 -5.2419 0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6337 -4.4850 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6454 -3.9517 2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.4945 -1.6438 4.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1353 1.5391 -4.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7699 3.8061 -4.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 3.5557 -2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 2.8622 -0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2858 -1.4418 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8824 1.4280 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1310 -3.7463 6.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3221 -3.2133 7.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
29 16 1 0
16 15 1 0
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65 31 1 0
31 29 1 0
16 17 1 0
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38 37 1 0
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36 37 1 0
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63 64 1 0
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29 30 1 0
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21 22 1 0
47115 1 0
47116 1 0
52121 1 0
50119 1 0
49118 1 6
44113 1 1
51120 1 1
46114 1 6
54123 1 0
53122 1 6
48117 1 0
36105 1 0
36106 1 0
62131 1 0
60129 1 0
59128 1 1
33103 1 6
61130 1 6
35104 1 6
64133 1 0
63132 1 1
42112 1 6
38107 1 6
41109 1 0
41110 1 0
41111 1 0
40108 1 6
57126 1 1
55124 1 1
56125 1 0
58127 1 0
17 87 1 0
17 88 1 0
30101 1 0
29100 1 1
14 85 1 6
31102 1 6
16 86 1 6
66135 1 0
65134 1 1
23 94 1 6
19 89 1 6
22 91 1 0
22 92 1 0
22 93 1 0
21 90 1 1
27 98 1 6
25 96 1 1
26 97 1 0
28 99 1 0
11 84 1 0
8 83 1 0
72139 1 0
72140 1 0
72141 1 0
69136 1 0
69137 1 0
69138 1 0
5 82 1 0
4 81 1 0
77143 1 0
76142 1 0
1 78 1 0
1 79 1 0
1 80 1 0
24 95 1 0
M END
PDB for NP0034089 (4',5,6-trimethoxyisoflavone-7-O-beta-D-glucopyranosyl(1-4)-alpha-L-rhamno+)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 11.187 -1.128 5.637 0.00 0.00 C+0 HETATM 2 O UNK 0 10.186 -1.863 6.329 0.00 0.00 O+0 HETATM 3 C UNK 0 9.010 -2.079 5.667 0.00 0.00 C+0 HETATM 4 C UNK 0 8.687 -1.613 4.393 0.00 0.00 C+0 HETATM 5 C UNK 0 7.438 -1.908 3.831 0.00 0.00 C+0 HETATM 6 C UNK 0 6.495 -2.671 4.532 0.00 0.00 C+0 HETATM 7 C UNK 0 5.179 -2.966 3.939 0.00 0.00 C+0 HETATM 8 C UNK 0 4.057 -2.619 4.587 0.00 0.00 C+0 HETATM 9 O UNK 0 2.772 -2.791 4.143 0.00 0.00 O+0 HETATM 10 C UNK 0 2.588 -3.486 2.975 0.00 0.00 C+0 HETATM 11 C UNK 0 1.263 -3.694 2.591 0.00 0.00 C+0 HETATM 12 C UNK 0 0.995 -4.380 1.411 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.293 -4.574 0.996 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.896 -3.348 0.545 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.966 -3.026 1.421 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.604 -1.794 1.082 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.676 -1.553 2.167 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.471 -0.395 1.957 0.00 0.00 O+0 HETATM 19 C UNK 0 -3.821 0.817 2.335 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.830 0.970 3.748 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.093 2.118 4.200 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.685 1.682 4.595 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.071 3.277 3.184 0.00 0.00 C+0 HETATM 24 O UNK 0 -2.878 4.526 3.851 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.390 3.290 2.408 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.397 4.414 1.513 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.578 1.972 1.647 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.088 2.136 0.300 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.210 -1.822 -0.337 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.549 -0.474 -0.717 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.248 -2.416 -1.391 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.030 -2.933 -2.492 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.096 -2.086 -3.642 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.859 -0.920 -3.346 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.982 -0.058 -4.500 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.668 1.250 -4.074 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.979 1.908 -3.002 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.874 2.720 -3.428 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.829 1.849 -3.860 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.504 2.368 -3.791 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.275 3.481 -4.811 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.109 2.717 -2.339 0.00 0.00 C+0 HETATM 43 O UNK 0 0.562 1.544 -1.825 0.00 0.00 O+0 HETATM 44 C UNK 0 1.522 1.788 -0.801 0.00 0.00 C+0 HETATM 45 O UNK 0 2.770 1.211 -1.207 0.00 0.00 O+0 HETATM 46 C UNK 0 2.908 -0.196 -0.962 0.00 0.00 C+0 HETATM 47 C UNK 0 1.911 -1.034 -1.787 0.00 0.00 C+0 HETATM 48 O UNK 0 2.166 -2.422 -1.613 0.00 0.00 O+0 HETATM 49 C UNK 0 2.822 -0.506 0.551 0.00 0.00 C+0 HETATM 50 O UNK 0 4.120 -0.693 1.143 0.00 0.00 O+0 HETATM 51 C UNK 0 2.161 0.639 1.327 0.00 0.00 C+0 HETATM 52 O UNK 0 1.664 0.158 2.589 0.00 0.00 O+0 HETATM 53 C UNK 0 0.998 1.214 0.534 0.00 0.00 C+0 HETATM 54 O UNK 0 0.320 2.224 1.305 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.338 2.984 -1.447 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.974 3.894 -0.390 0.00 0.00 O+0 HETATM 57 C UNK 0 -2.479 3.620 -2.234 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.053 4.929 -2.658 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.772 -0.773 -5.604 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.897 0.045 -6.768 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.041 -2.066 -5.977 0.00 0.00 C+0 HETATM 62 O UNK 0 -4.831 -2.791 -6.933 0.00 0.00 O+0 HETATM 63 C UNK 0 -3.790 -2.920 -4.738 0.00 0.00 C+0 HETATM 64 O UNK 0 -2.999 -4.059 -5.114 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.429 -3.605 -0.869 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.330 -3.849 -1.779 0.00 0.00 O+0 HETATM 67 C UNK 0 2.034 -4.930 0.657 0.00 0.00 C+0 HETATM 68 O UNK 0 1.702 -5.626 -0.482 0.00 0.00 O+0 HETATM 69 C UNK 0 1.853 -7.031 -0.258 0.00 0.00 C+0 HETATM 70 C UNK 0 3.367 -4.686 1.019 0.00 0.00 C+0 HETATM 71 O UNK 0 4.381 -5.242 0.283 0.00 0.00 O+0 HETATM 72 C UNK 0 4.634 -4.485 -0.901 0.00 0.00 C+0 HETATM 73 C UNK 0 3.645 -3.952 2.185 0.00 0.00 C+0 HETATM 74 C UNK 0 5.023 -3.581 2.590 0.00 0.00 C+0 HETATM 75 O UNK 0 5.979 -3.720 1.836 0.00 0.00 O+0 HETATM 76 C UNK 0 6.829 -3.138 5.809 0.00 0.00 C+0 HETATM 77 C UNK 0 8.075 -2.841 6.369 0.00 0.00 C+0 HETATM 78 H UNK 0 11.495 -1.644 4.721 0.00 0.00 H+0 HETATM 79 H UNK 0 10.850 -0.108 5.423 0.00 0.00 H+0 HETATM 80 H UNK 0 12.063 -1.059 6.290 0.00 0.00 H+0 HETATM 81 H UNK 0 9.380 -1.021 3.806 0.00 0.00 H+0 HETATM 82 H UNK 0 7.212 -1.537 2.833 0.00 0.00 H+0 HETATM 83 H UNK 0 4.045 -2.130 5.554 0.00 0.00 H+0 HETATM 84 H UNK 0 0.449 -3.317 3.206 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.168 -2.523 0.522 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.862 -0.988 1.139 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.215 -1.531 3.163 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.358 -2.411 2.184 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.787 0.796 1.972 0.00 0.00 H+0 HETATM 90 H UNK 0 -3.592 2.457 5.116 0.00 0.00 H+0 HETATM 91 H UNK 0 -1.154 1.245 3.744 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.100 2.521 4.983 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.732 0.903 5.364 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.237 3.171 2.480 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.183 5.203 3.212 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.216 3.442 3.114 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.211 4.029 0.629 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.649 1.755 1.558 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.131 1.244 -0.120 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.141 -2.402 -0.332 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.851 -0.514 -1.655 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.566 -1.640 -1.763 0.00 0.00 H+0 HETATM 103 H UNK 0 -2.075 -1.822 -3.946 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.980 0.166 -4.875 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.663 1.014 -3.679 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.805 1.938 -4.915 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.187 3.347 -4.272 0.00 0.00 H+0 HETATM 108 H UNK 0 0.135 1.539 -4.123 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.906 4.354 -4.649 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.515 3.117 -5.816 0.00 0.00 H+0 HETATM 111 H UNK 0 0.770 3.806 -4.804 0.00 0.00 H+0 HETATM 112 H UNK 0 0.597 3.556 -2.343 0.00 0.00 H+0 HETATM 113 H UNK 0 1.708 2.862 -0.693 0.00 0.00 H+0 HETATM 114 H UNK 0 3.914 -0.464 -1.308 0.00 0.00 H+0 HETATM 115 H UNK 0 1.994 -0.787 -2.850 0.00 0.00 H+0 HETATM 116 H UNK 0 0.878 -0.855 -1.481 0.00 0.00 H+0 HETATM 117 H UNK 0 1.442 -2.902 -2.069 0.00 0.00 H+0 HETATM 118 H UNK 0 2.286 -1.442 0.728 0.00 0.00 H+0 HETATM 119 H UNK 0 4.603 -1.351 0.606 0.00 0.00 H+0 HETATM 120 H UNK 0 2.882 1.428 1.573 0.00 0.00 H+0 HETATM 121 H UNK 0 2.441 -0.242 3.033 0.00 0.00 H+0 HETATM 122 H UNK 0 0.242 0.439 0.360 0.00 0.00 H+0 HETATM 123 H UNK 0 0.413 1.927 2.236 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.686 2.056 -0.978 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.556 3.357 0.320 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.343 3.800 -1.587 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.724 5.353 -1.837 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.786 -1.012 -5.260 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.234 -0.552 -7.467 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.097 -1.837 -6.487 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.400 -3.667 -7.008 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.743 -3.317 -4.366 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.747 -4.491 -4.273 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.046 -4.513 -0.880 0.00 0.00 H+0 HETATM 135 H UNK 0 0.144 -4.631 -1.414 0.00 0.00 H+0 HETATM 136 H UNK 0 1.406 -7.552 -1.110 0.00 0.00 H+0 HETATM 137 H UNK 0 1.327 -7.353 0.648 0.00 0.00 H+0 HETATM 138 H UNK 0 2.909 -7.314 -0.208 0.00 0.00 H+0 HETATM 139 H UNK 0 3.875 -4.690 -1.662 0.00 0.00 H+0 HETATM 140 H UNK 0 4.690 -3.410 -0.697 0.00 0.00 H+0 HETATM 141 H UNK 0 5.602 -4.803 -1.299 0.00 0.00 H+0 HETATM 142 H UNK 0 6.131 -3.746 6.380 0.00 0.00 H+0 HETATM 143 H UNK 0 8.322 -3.213 7.361 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 3 1 CONECT 3 4 77 2 CONECT 4 5 3 81 CONECT 5 6 4 82 CONECT 6 7 5 76 CONECT 7 74 8 6 CONECT 8 7 9 83 CONECT 9 10 8 CONECT 10 11 73 9 CONECT 11 12 10 84 CONECT 12 67 11 13 CONECT 13 12 14 CONECT 14 15 65 13 85 CONECT 15 16 14 CONECT 16 29 15 17 86 CONECT 17 16 18 87 88 CONECT 18 19 17 CONECT 19 27 20 18 89 CONECT 20 19 21 CONECT 21 20 23 22 90 CONECT 22 21 91 92 93 CONECT 23 25 21 24 94 CONECT 24 23 95 CONECT 25 23 27 26 96 CONECT 26 25 97 CONECT 27 25 19 28 98 CONECT 28 27 99 CONECT 29 16 31 30 100 CONECT 30 29 101 CONECT 31 65 29 32 102 CONECT 32 33 31 CONECT 33 32 34 63 103 CONECT 34 35 33 CONECT 35 36 59 34 104 CONECT 36 35 37 105 106 CONECT 37 38 36 CONECT 38 57 39 37 107 CONECT 39 38 40 CONECT 40 39 42 41 108 CONECT 41 40 109 110 111 CONECT 42 55 40 43 112 CONECT 43 44 42 CONECT 44 43 45 53 113 CONECT 45 46 44 CONECT 46 49 45 47 114 CONECT 47 48 46 115 116 CONECT 48 47 117 CONECT 49 46 51 50 118 CONECT 50 49 119 CONECT 51 53 49 52 120 CONECT 52 51 121 CONECT 53 44 51 54 122 CONECT 54 53 123 CONECT 55 42 57 56 124 CONECT 56 55 125 CONECT 57 55 38 58 126 CONECT 58 57 127 CONECT 59 35 61 60 128 CONECT 60 59 129 CONECT 61 63 59 62 130 CONECT 62 61 131 CONECT 63 33 61 64 132 CONECT 64 63 133 CONECT 65 14 31 66 134 CONECT 66 65 135 CONECT 67 70 12 68 CONECT 68 67 69 CONECT 69 68 136 137 138 CONECT 70 73 67 71 CONECT 71 70 72 CONECT 72 71 139 140 141 CONECT 73 70 10 74 CONECT 74 73 7 75 CONECT 75 74 CONECT 76 77 6 142 CONECT 77 3 76 143 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 4 CONECT 82 5 CONECT 83 8 CONECT 84 11 CONECT 85 14 CONECT 86 16 CONECT 87 17 CONECT 88 17 CONECT 89 19 CONECT 90 21 CONECT 91 22 CONECT 92 22 CONECT 93 22 CONECT 94 23 CONECT 95 24 CONECT 96 25 CONECT 97 26 CONECT 98 27 CONECT 99 28 CONECT 100 29 CONECT 101 30 CONECT 102 31 CONECT 103 33 CONECT 104 35 CONECT 105 36 CONECT 106 36 CONECT 107 38 CONECT 108 40 CONECT 109 41 CONECT 110 41 CONECT 111 41 CONECT 112 42 CONECT 113 44 CONECT 114 46 CONECT 115 47 CONECT 116 47 CONECT 117 48 CONECT 118 49 CONECT 119 50 CONECT 120 51 CONECT 121 52 CONECT 122 53 CONECT 123 54 CONECT 124 55 CONECT 125 56 CONECT 126 57 CONECT 127 58 CONECT 128 59 CONECT 129 60 CONECT 130 61 CONECT 131 62 CONECT 132 63 CONECT 133 64 CONECT 134 65 CONECT 135 66 CONECT 136 69 CONECT 137 69 CONECT 138 69 CONECT 139 72 CONECT 140 72 CONECT 141 72 CONECT 142 76 CONECT 143 77 MASTER 0 0 0 0 0 0 0 0 143 0 300 0 END 3D PDB for NP0034089 (4',5,6-trimethoxyisoflavone-7-O-beta-D-glucopyranosyl(1-4)-alpha-L-rhamno+)SMILES for NP0034089 (4',5,6-trimethoxyisoflavone-7-O-beta-D-glucopyranosyl(1-4)-alpha-L-rhamno+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@]4([H])[C@@]([H])(O[H])[C@]([H])(OC5=C(OC([H])([H])[H])C(OC([H])([H])[H])=C6C(=O)C(=C([H])OC6=C5[H])C5=C([H])C([H])=C(OC([H])([H])[H])C([H])=C5[H])O[C@]([H])(C([H])([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0034089 (4',5,6-trimethoxyisoflavone-7-O-beta-D-glucopyranosyl(1-4)-alpha-L-rhamno+)InChI=1S/C48H66O29/c1-15-26(50)31(55)35(59)44(70-15)69-14-24-30(54)43(39(63)48(75-24)72-21-10-20-25(42(66-5)41(21)65-4)27(51)19(12-67-20)17-6-8-18(64-3)9-7-17)77-47-37(61)33(57)29(53)23(74-47)13-68-45-38(62)34(58)40(16(2)71-45)76-46-36(60)32(56)28(52)22(11-49)73-46/h6-10,12,15-16,22-24,26,28-40,43-50,52-63H,11,13-14H2,1-5H3/t15-,16-,22+,23+,24+,26-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,43-,44+,45+,46-,47-,48+/m0/s1 Structure for NP0034089 (4',5,6-trimethoxyisoflavone-7-O-beta-D-glucopyranosyl(1-4)-alpha-L-rhamno+)
3D Structure for NP0034089 (4',5,6-trimethoxyisoflavone-7-O-beta-D-glucopyranosyl(1-4)-alpha-L-rhamno+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H66O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1107.0270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1106.36898 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 7-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,6-dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 7-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@]4([H])[C@@]([H])(O[H])[C@]([H])(OC5=C(OC([H])([H])[H])C(OC([H])([H])[H])=C6C(=O)C(=C([H])OC6=C5[H])C5=C([H])C([H])=C(OC([H])([H])[H])C([H])=C5[H])O[C@]([H])(C([H])([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@]2([H])O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H66O29/c1-15-26(50)31(55)35(59)44(70-15)69-14-24-30(54)43(39(63)48(75-24)72-21-10-20-25(42(66-5)41(21)65-4)27(51)19(12-67-20)17-6-8-18(64-3)9-7-17)77-47-37(61)33(57)29(53)23(74-47)13-68-45-38(62)34(58)40(16(2)71-45)76-46-36(60)32(56)28(52)22(11-49)73-46/h6-10,12,15-16,22-24,26,28-40,43-50,52-63H,11,13-14H2,1-5H3/t15-,16-,22+,23+,24+,26-,28+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,43-,44+,45+,46-,47-,48+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AVCMLSBFHWJPIP-XLTVUXGTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Isoflavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Isoflavonoid O-glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Isoflavonoid O-glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 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 | 25178392 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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