Showing NP-Card for 3'',4''-Di-O-acetyl-2'',6''-di-O-p-coumaroylastragalin (NP0138079)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-05-31 16:45:52 UTC | |||||||||||||||
| Updated at | 2022-05-31 16:45:52 UTC | |||||||||||||||
| NP-MRD ID | NP0138079 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 3'',4''-Di-O-acetyl-2'',6''-di-O-p-coumaroylastragalin | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0138079 (3'',4''-Di-O-acetyl-2'',6''-di-O-p-coumaroylastragalin)
Mrv1652305312218452D
69 74 0 0 1 0 999 V2000
2.8579 -6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
5 11 1 0 0 0 0
2 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
16 15 1 6 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 6 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
25 32 1 0 0 0 0
32 33 1 0 0 0 0
22 33 1 0 0 0 0
33 34 2 0 0 0 0
23 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
35 41 1 0 0 0 0
19 42 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 1 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
51 57 1 0 0 0 0
42 58 1 0 0 0 0
58 59 1 1 0 0 0
58 60 1 6 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 2 0 0 0 0
58 64 1 0 0 0 0
16 64 1 0 0 0 0
64 65 1 6 0 0 0
64 66 1 6 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 2 0 0 0 0
M END
3D MOL for NP0138079 (3'',4''-Di-O-acetyl-2'',6''-di-O-p-coumaroylastragalin)
RDKit 3D
96101 0 0 0 0 0 0 0 0999 V2000
0.9614 -6.5547 -2.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4042 -5.6784 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4558 -6.1286 -0.7224 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8310 -4.3764 -1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 -3.4591 -0.4733 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3883 -2.3224 -1.1205 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6445 -2.6793 -1.6020 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8825 -2.5394 -3.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9165 -2.1042 -3.6568 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1478 -2.8987 -3.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6457 -2.9104 -4.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2064 -2.5912 -6.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1784 -2.3649 -7.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8409 -2.1132 -8.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5115 -2.0817 -8.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1218 -1.8265 -10.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5184 -2.2936 -7.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9120 -2.5491 -6.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 -1.2245 -0.0916 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4625 -0.2667 -0.3718 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9522 0.5446 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 1.8187 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4778 2.4776 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0704 3.6937 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9749 4.3887 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3639 3.9218 -1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2850 4.6338 -2.3964 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8520 2.7530 -2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 2.0483 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0015 2.4981 1.8016 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8974 2.0175 2.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4089 2.7853 3.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3604 2.2802 4.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8846 3.0411 5.5750 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8492 1.0017 4.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3647 0.2182 3.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8566 -1.0935 3.1774 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4151 0.7334 2.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9114 -0.0273 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3251 -1.1940 1.2928 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8378 -0.6723 -0.1155 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7681 -1.5253 0.4183 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0879 -1.1810 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3832 0.1612 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6791 0.6565 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7178 -0.1444 2.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9623 2.0925 1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2436 2.4582 2.7615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5272 3.8153 3.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4607 4.8316 2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7325 6.1212 2.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0824 6.4458 3.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3647 7.7356 4.2894 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1576 5.4395 4.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8808 4.1593 4.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4865 -2.9719 0.4094 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2759 -3.4299 1.7605 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1227 -4.3169 2.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8314 -4.7309 3.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 -4.7176 1.7200 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7748 -7.1758 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2114 -7.2574 -3.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4864 -5.9441 -3.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3596 -3.9945 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2983 -1.9834 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9129 -3.2666 -2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7574 -3.2937 -4.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2284 -2.3852 -6.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6154 -1.9455 -9.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9946 -2.5822 -10.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4758 -2.2764 -8.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6219 -1.6871 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2425 4.0473 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3889 5.3368 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2848 4.4599 -2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1375 2.3561 -3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4320 1.1450 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0307 3.7923 3.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7132 3.5899 5.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5961 0.5742 5.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5554 -1.4487 3.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9122 -1.1774 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9564 -1.3050 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8871 -1.8879 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9147 2.7330 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2706 1.7160 3.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1929 4.6443 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6876 6.9589 1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6272 8.3642 4.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4264 5.6414 5.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9339 3.3396 5.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4145 -3.4951 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7524 -4.8651 3.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1477 -3.8968 4.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3590 -5.6649 4.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
47 48 2 0
48 49 1 0
49 50 2 0
50 51 1 0
51 52 2 0
52 53 1 0
52 54 1 0
54 55 2 0
47 45 1 0
45 46 2 0
45 44 1 0
44 43 1 0
43 42 1 0
42 41 1 0
41 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
22 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 1 0
33 35 2 0
35 36 1 0
36 37 1 0
36 38 2 0
38 39 1 0
39 40 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 2 0
19 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
6 5 1 0
5 4 1 0
4 2 1 0
2 1 1 0
2 3 2 0
5 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 2 0
55 49 1 0
56 42 1 0
39 21 1 0
29 23 1 0
18 12 1 0
38 31 1 0
47 86 1 0
48 87 1 0
50 88 1 0
51 89 1 0
53 90 1 0
54 91 1 0
55 92 1 0
43 84 1 0
43 85 1 0
42 83 1 1
19 73 1 1
32 79 1 0
34 80 1 0
35 81 1 0
37 82 1 0
24 74 1 0
25 75 1 0
27 76 1 0
28 77 1 0
29 78 1 0
6 65 1 6
10 66 1 0
11 67 1 0
13 68 1 0
14 69 1 0
16 70 1 0
17 71 1 0
18 72 1 0
5 64 1 1
1 61 1 0
1 62 1 0
1 63 1 0
56 93 1 6
59 94 1 0
59 95 1 0
59 96 1 0
M END
3D SDF for NP0138079 (3'',4''-Di-O-acetyl-2'',6''-di-O-p-coumaroylastragalin)
Mrv1652305312218452D
69 74 0 0 1 0 999 V2000
2.8579 -6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
5 11 1 0 0 0 0
2 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
16 15 1 6 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 6 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
25 32 1 0 0 0 0
32 33 1 0 0 0 0
22 33 1 0 0 0 0
33 34 2 0 0 0 0
23 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
35 41 1 0 0 0 0
19 42 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 1 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
51 57 1 0 0 0 0
42 58 1 0 0 0 0
58 59 1 1 0 0 0
58 60 1 6 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 63 2 0 0 0 0
58 64 1 0 0 0 0
16 64 1 0 0 0 0
64 65 1 6 0 0 0
64 66 1 6 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 2 0 0 0 0
M END
> <DATABASE_ID>
NP0138079
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C(=C([H])C1=CC=C(O)C=C1)C(=O)OC[C@@]1([H])O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@]([H])(OC(=O)C([H])=C([H])C2=CC=C(O)C=C2)[C@@]([H])(OC(C)=O)[C@]1([H])OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C43H36O17/c1-22(44)55-39-33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41(39)56-23(2)45)59-35(52)18-8-25-5-13-28(47)14-6-25)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7?,18-8+/t33-,39-,41+,42-,43+/m1/s1
> <INCHI_KEY>
IFLHDGGEJKVLAF-RMZCFYEWSA-N
> <FORMULA>
C43H36O17
> <MOLECULAR_WEIGHT>
824.744
> <EXACT_MASS>
824.195249699
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
96
> <JCHEM_AVERAGE_POLARIZABILITY>
81.82402242469523
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6S)-3,4-bis(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
> <JCHEM_LOGP>
6.501631638999999
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.845558501233493
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.371529217829783
> <JCHEM_PKA_STRONGEST_BASIC>
-4.299351705969918
> <JCHEM_POLAR_SURFACE_AREA>
251.10999999999996
> <JCHEM_REFRACTIVITY>
208.6948
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6S)-3,4-bis(acetyloxy)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0138079 (3'',4''-Di-O-acetyl-2'',6''-di-O-p-coumaroylastragalin)HEADER PROTEIN 31-MAY-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 31-MAY-22 0 HETATM 1 H UNK 0 5.335 -12.320 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 4.001 -11.550 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.667 -12.320 0.000 0.00 0.00 C+0 HETATM 4 H UNK 0 1.334 -11.550 0.000 0.00 0.00 H+0 HETATM 5 C UNK 0 2.667 -13.860 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 2.667 -18.480 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 1.334 -16.170 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.334 -14.630 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 5.335 -9.240 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 17 H UNK 0 1.334 -8.470 0.000 0.00 0.00 H+0 HETATM 18 O UNK 0 1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 20 H UNK 0 -1.334 -3.850 0.000 0.00 0.00 H+0 HETATM 21 O UNK 0 0.000 -3.080 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 2.667 0.000 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 8.002 -0.000 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.001 2.310 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 43 H UNK 0 -2.667 -6.160 0.000 0.00 0.00 H+0 HETATM 44 O UNK 0 -2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 48 H UNK 0 -5.335 -3.080 0.000 0.00 0.00 H+0 HETATM 49 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 50 H UNK 0 -4.001 0.770 0.000 0.00 0.00 H+0 HETATM 51 C UNK 0 -5.335 -0.000 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -8.002 -0.000 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.002 1.540 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -9.336 2.310 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -6.668 2.310 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.335 1.540 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 59 H UNK 0 -1.334 -8.470 0.000 0.00 0.00 H+0 HETATM 60 O UNK 0 -2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.001 -6.930 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 65 H UNK 0 0.000 -6.160 0.000 0.00 0.00 H+0 HETATM 66 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -1.334 -11.550 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 12 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 11 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 5 CONECT 12 2 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 17 18 64 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 21 42 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 33 CONECT 23 22 24 35 CONECT 24 23 25 CONECT 25 24 26 32 CONECT 26 25 27 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 25 33 CONECT 33 32 22 34 CONECT 34 33 CONECT 35 23 36 41 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 35 CONECT 42 19 43 44 58 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 50 51 CONECT 50 49 CONECT 51 49 52 57 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 51 CONECT 58 42 59 60 64 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 CONECT 64 58 16 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 MASTER 0 0 0 0 0 0 0 0 69 0 148 0 END SMILES for NP0138079 (3'',4''-Di-O-acetyl-2'',6''-di-O-p-coumaroylastragalin)[H]C(=C([H])C1=CC=C(O)C=C1)C(=O)OC[C@@]1([H])O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@]([H])(OC(=O)C([H])=C([H])C2=CC=C(O)C=C2)[C@@]([H])(OC(C)=O)[C@]1([H])OC(C)=O INCHI for NP0138079 (3'',4''-Di-O-acetyl-2'',6''-di-O-p-coumaroylastragalin)InChI=1S/C43H36O17/c1-22(44)55-39-33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41(39)56-23(2)45)59-35(52)18-8-25-5-13-28(47)14-6-25)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7?,18-8+/t33-,39-,41+,42-,43+/m1/s1 3D Structure for NP0138079 (3'',4''-Di-O-acetyl-2'',6''-di-O-p-coumaroylastragalin) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C43H36O17 | |||||||||||||||
| Average Mass | 824.7440 Da | |||||||||||||||
| Monoisotopic Mass | 824.19525 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | 349545-02-4 | |||||||||||||||
| SMILES | [H]C(=C([H])C1=CC=C(O)C=C1)C(=O)OC[C@@]1([H])O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@]([H])(OC(=O)C([H])=C([H])C2=CC=C(O)C=C2)[C@@]([H])(OC(C)=O)[C@]1([H])OC(C)=O | |||||||||||||||
| InChI Identifier | InChI=1S/C43H36O17/c1-22(44)55-39-33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41(39)56-23(2)45)59-35(52)18-8-25-5-13-28(47)14-6-25)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7?,18-8+/t33-,39-,41+,42-,43+/m1/s1 | |||||||||||||||
| InChI Key | IFLHDGGEJKVLAF-RMZCFYEWSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Classification | Not classified | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
| |||||||||||||||
| Predicted Properties |
| |||||||||||||||
| External Links | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | Not Available | |||||||||||||||
