Showing NP-Card for Stenophyllanin C (NP0056481)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 02:15:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 02:15:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0056481 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Stenophyllanin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Stenophyllanin C is found in Quercus stenophylla. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0056481 (Stenophyllanin C)
Mrv1652304282204152D
76 85 0 0 1 0 999 V2000
0.0512 -1.3528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5173 -0.6721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0138 -0.0185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7766 -0.3328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4302 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1930 -0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0426 -1.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8466 0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5288 0.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 -0.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5893 -1.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3087 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2777 -0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9803 0.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9572 0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2315 1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2084 2.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 1.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7061 -0.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5583 1.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4491 2.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 0.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3910 1.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7651 0.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 -1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2322 -1.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3413 -2.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1041 -2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7577 -2.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 -1.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3022 -0.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0649 -1.2758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1741 -2.0936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5205 -2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9369 -2.4079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7185 -0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4813 -1.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1349 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0257 0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2630 0.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6094 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6793 0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8977 -0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2133 -3.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 -1.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8472 -1.2641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9606 -1.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1651 -1.0518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 -1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 -2.0231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4986 -2.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1260 -3.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5772 -4.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4009 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7735 -3.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3224 -2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5973 -3.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2847 -4.8912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3023 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5662 -3.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1245 -3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 -4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6569 -4.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3476 -4.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0837 -4.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7023 -5.5236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7699 -4.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8511 -2.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6619 -2.5818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4238 -2.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
2 15 1 1 0 0 0
12 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
11 19 1 0 0 0 0
19 20 1 0 0 0 0
18 21 1 0 0 0 0
17 22 1 0 0 0 0
10 23 2 0 0 0 0
5 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
3 26 1 1 0 0 0
9 27 1 0 0 0 0
8 28 1 0 0 0 0
4 29 1 6 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
29 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
33 38 1 0 0 0 0
37 39 1 1 0 0 0
36 40 1 1 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
40 45 1 0 0 0 0
43 46 1 0 0 0 0
42 47 1 0 0 0 0
32 48 1 0 0 0 0
30 49 1 0 0 0 0
1 50 1 0 0 0 0
50 51 1 6 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
56 61 1 0 0 0 0
60 62 1 0 0 0 0
59 63 1 0 0 0 0
58 64 1 0 0 0 0
57 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
65 70 1 0 0 0 0
70 71 1 0 0 0 0
69 72 1 0 0 0 0
68 73 1 0 0 0 0
66 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
1 76 1 0 0 0 0
M END
3D MOL for NP0056481 (Stenophyllanin C)
RDKit 3D
112121 0 0 0 0 0 0 0 0999 V2000
5.7104 1.0604 0.9105 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8340 0.4993 0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7253 1.2954 -0.1983 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4289 1.7561 -1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 1.4400 -2.0698 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2549 0.6164 -3.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1837 0.6811 -1.1553 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0413 1.5991 -0.8346 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4668 2.6849 -0.2249 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8151 3.9446 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6827 4.4639 -0.9378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4142 5.0106 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 5.7471 1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1004 6.7865 2.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1399 7.4582 3.0164 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2097 7.1705 2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5510 8.2201 3.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2235 6.4556 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5541 6.8366 2.1270 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9395 5.4259 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 4.6085 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8421 5.2141 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9334 6.6208 -0.4006 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5909 4.4904 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4101 5.1878 -2.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 3.1488 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1910 2.3322 -2.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5953 2.5205 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8340 3.2007 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 2.4949 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2340 2.7468 2.4404 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0681 1.0645 1.2547 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0750 0.7144 -0.1555 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4860 1.0097 -0.6120 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5498 0.2506 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3474 0.7263 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1222 1.9922 1.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3764 -0.0439 1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5935 -1.3146 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6223 -2.0545 1.5516 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8170 -1.8295 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7841 -1.0350 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9627 -1.4883 -1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0198 -2.8686 -1.9255 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8976 -3.6297 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 -3.1719 -1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4963 -3.8796 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3032 -5.0515 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 -5.7448 0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 -5.5359 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1830 -6.7152 0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4164 -4.7629 -2.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.7955 0.3933 -0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0575 -0.1556 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9250 0.6987 2.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 -1.4593 1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7024 -1.8492 2.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9432 -2.9982 3.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 -3.3460 4.5586 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9915 -3.7776 3.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2755 -4.9591 3.7387 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7637 -3.4442 1.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7901 -4.2992 1.6423 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5085 -2.2548 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4208 -2.0371 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1123 -0.8754 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1651 -0.9405 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5120 -2.0888 -1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5570 -2.1152 -2.7751 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8246 -3.2368 -1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1223 -4.4388 -2.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7885 -3.1816 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0828 -4.3778 -0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1966 1.3257 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6731 2.8378 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 2.3228 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 -0.3034 -3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7618 -0.2310 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4498 1.7744 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4385 5.4927 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1123 7.1825 2.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1853 8.7287 3.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9422 -3.9979 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8624 -1.2470 3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4093 -2.7213 4.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7027 -5.2057 4.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 -5.1262 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7859 -0.0601 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0977 -1.3087 -3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8470 -4.5306 -2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3600 -5.2048 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
54 53 1 0
53 55 1 0
55 41 1 0
41 42 2 0
42 43 1 0
43 44 1 0
44 45 1 0
45 52 2 0
52 50 1 0
50 51 1 0
50 48 2 0
48 49 1 0
48 47 1 0
47 46 2 0
42 35 1 0
35 34 1 0
34 33 1 0
33 32 1 0
32 30 1 0
30 31 2 0
30 29 1 0
29 21 2 0
21 22 1 0
22 23 1 0
22 24 2 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 2 0
21 20 1 0
20 12 2 0
12 13 1 0
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16 17 1 0
16 18 2 0
18 19 1 0
12 10 1 0
10 11 2 0
10 9 1 0
9 8 1 0
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56 57 1 0
57 58 2 0
57 59 1 0
59 67 2 0
67 65 1 0
65 66 1 0
65 63 2 0
63 64 1 0
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67 68 1 0
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70 71 1 0
71 72 1 0
71 73 2 0
73 74 1 0
73 75 1 0
75 76 1 0
69 2 1 0
2 1 2 0
2 3 1 0
3 4 1 0
4 5 1 0
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35 36 2 0
36 37 1 0
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38 39 2 0
39 40 1 0
44 53 1 0
46 45 1 0
28 34 1 0
18 20 1 0
5 7 1 0
39 41 1 0
8 33 1 0
60 59 1 0
75 68 2 0
28 29 1 0
54102 1 0
53101 1 6
55103 1 0
55104 1 0
44 95 1 6
52100 1 0
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33 90 1 1
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27 89 1 0
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60105 1 0
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74111 1 0
76112 1 0
4 77 1 0
4 78 1 0
5 79 1 6
6 80 1 0
37 92 1 0
38 93 1 0
40 94 1 0
M END
3D SDF for NP0056481 (Stenophyllanin C)
Mrv1652304282204152D
76 85 0 0 1 0 999 V2000
0.0512 -1.3528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5173 -0.6721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0138 -0.0185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7766 -0.3328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4302 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1930 -0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0426 -1.0572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8466 0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9746 1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5288 0.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5519 0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0859 -0.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5893 -1.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3087 -0.9050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2777 -0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9803 0.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9572 0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2315 1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2084 2.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6599 1.3496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7061 -0.2998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3210 0.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5583 1.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4491 2.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 0.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3910 1.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7651 0.3798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 -1.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2322 -1.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3413 -2.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1041 -2.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7577 -2.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 -1.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3022 -0.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0649 -1.2758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1741 -2.0936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5205 -2.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9369 -2.4079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7185 -0.7724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4813 -1.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1349 -0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0257 0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2630 0.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6094 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6793 0.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8977 -0.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2133 -3.6038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5306 -1.3397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8472 -1.2641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9606 -1.7551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1651 -1.0518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 -1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 -2.0231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4986 -2.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1260 -3.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5772 -4.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4009 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7735 -3.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3224 -2.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5973 -3.2435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8521 -4.7157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2847 -4.8912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3023 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5662 -3.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1245 -3.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0791 -4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6569 -4.6999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3476 -4.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0837 -4.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7023 -5.5236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7699 -4.7785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8511 -2.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6619 -2.5818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4238 -2.0889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
2 15 1 1 0 0 0
12 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
11 19 1 0 0 0 0
19 20 1 0 0 0 0
18 21 1 0 0 0 0
17 22 1 0 0 0 0
10 23 2 0 0 0 0
5 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
3 26 1 1 0 0 0
9 27 1 0 0 0 0
8 28 1 0 0 0 0
4 29 1 6 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
29 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
33 38 1 0 0 0 0
37 39 1 1 0 0 0
36 40 1 1 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
40 45 1 0 0 0 0
43 46 1 0 0 0 0
42 47 1 0 0 0 0
32 48 1 0 0 0 0
30 49 1 0 0 0 0
1 50 1 0 0 0 0
50 51 1 6 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
56 61 1 0 0 0 0
60 62 1 0 0 0 0
59 63 1 0 0 0 0
58 64 1 0 0 0 0
57 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
65 70 1 0 0 0 0
70 71 1 0 0 0 0
69 72 1 0 0 0 0
68 73 1 0 0 0 0
66 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
1 76 1 0 0 0 0
M END
> <DATABASE_ID>
NP0056481
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@H]1CC2=C(O[C@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C14)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]3[C@@H]1OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]1O)=C(O)C=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)33(60)36(25)63/h1-3,5-8,22-23,30,41,43-45,50-67H,4,9H2/t22-,23+,30-,41-,43+,44-,45-/m0/s1
> <INCHI_KEY>
VFRPPNXPLILJQH-DYWIDPMNSA-N
> <FORMULA>
C49H36O27
> <MOLECULAR_WEIGHT>
1056.8
> <EXACT_MASS>
1056.144395899
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
112
> <JCHEM_AVERAGE_POLARIZABILITY>
95.33202326165113
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(14R,15S,19R)-19-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaene-12,17-dione
> <ALOGPS_LOGP>
3.02
> <JCHEM_LOGP>
3.2069842946666665
> <ALOGPS_LOGS>
-2.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.671944206009141
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.233062444415774
> <JCHEM_PKA_STRONGEST_BASIC>
-6.1733818535409
> <JCHEM_POLAR_SURFACE_AREA>
478.5700000000001
> <JCHEM_REFRACTIVITY>
249.14440000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.04e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(14R,15S,19R)-19-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaene-12,17-dione
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0056481 (Stenophyllanin C)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 0.096 -2.525 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.966 -1.255 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.026 -0.035 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 1.450 -0.621 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.670 0.318 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.094 -0.268 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 3.951 -2.255 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 5.314 0.671 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.110 2.198 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 3.686 2.785 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.720 1.638 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.764 0.098 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.894 -1.173 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 4.833 -2.393 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 2.443 -1.689 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 6.118 -0.634 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 7.430 0.173 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 7.387 1.712 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 6.032 2.445 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 5.989 3.984 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 8.698 2.519 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 8.785 -0.560 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 2.466 1.845 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.042 2.432 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 0.838 3.958 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 -0.178 1.492 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 6.330 3.138 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 7.028 0.709 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 1.653 -2.148 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.433 -3.087 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.637 -4.614 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.061 -5.201 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 3.281 -4.261 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 3.077 -2.734 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 4.297 -1.795 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 5.721 -2.382 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 5.925 -3.908 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4.705 -4.848 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 7.349 -4.495 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 6.941 -1.442 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 8.365 -2.029 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 9.585 -1.089 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 9.381 0.438 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 7.958 1.024 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 6.737 0.085 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 10.601 1.377 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 11.009 -1.676 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 2.265 -6.727 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -0.990 -2.501 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -1.581 -2.360 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -1.793 -3.276 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -2.668 -1.268 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -4.042 -1.963 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.805 -3.485 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.292 -3.776 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -4.664 -4.935 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.969 -6.309 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.811 -7.598 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.348 -7.513 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.044 -6.139 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.202 -4.850 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -8.582 -6.055 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -7.191 -8.803 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -4.265 -9.130 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -2.431 -6.393 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.057 -5.698 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 0.232 -6.540 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 0.148 -8.078 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -1.226 -8.773 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.516 -7.931 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.890 -8.626 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -1.311 -10.311 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 1.437 -8.920 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -1.589 -5.104 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -3.102 -4.819 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 0.791 -3.899 0.000 0.00 0.00 O+0 CONECT 1 2 50 76 CONECT 2 1 3 15 CONECT 3 2 4 26 CONECT 4 3 5 29 CONECT 5 4 6 23 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 28 CONECT 9 8 10 27 CONECT 10 9 11 23 CONECT 11 10 12 19 CONECT 12 11 13 16 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 2 CONECT 16 12 17 CONECT 17 16 18 22 CONECT 18 17 19 21 CONECT 19 18 11 20 CONECT 20 19 CONECT 21 18 CONECT 22 17 CONECT 23 10 5 24 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 3 CONECT 27 9 CONECT 28 8 CONECT 29 4 30 34 CONECT 30 29 31 49 CONECT 31 30 32 CONECT 32 31 33 48 CONECT 33 32 34 38 CONECT 34 33 29 35 CONECT 35 34 36 CONECT 36 35 37 40 CONECT 37 36 38 39 CONECT 38 37 33 CONECT 39 37 CONECT 40 36 41 45 CONECT 41 40 42 CONECT 42 41 43 47 CONECT 43 42 44 46 CONECT 44 43 45 CONECT 45 44 40 CONECT 46 43 CONECT 47 42 CONECT 48 32 CONECT 49 30 CONECT 50 1 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 61 CONECT 57 56 58 65 CONECT 58 57 59 64 CONECT 59 58 60 63 CONECT 60 59 61 62 CONECT 61 60 56 CONECT 62 60 CONECT 63 59 CONECT 64 58 CONECT 65 57 66 70 CONECT 66 65 67 74 CONECT 67 66 68 CONECT 68 67 69 73 CONECT 69 68 70 72 CONECT 70 69 65 71 CONECT 71 70 CONECT 72 69 CONECT 73 68 CONECT 74 66 75 76 CONECT 75 74 CONECT 76 74 1 MASTER 0 0 0 0 0 0 0 0 76 0 170 0 END SMILES for NP0056481 (Stenophyllanin C)O[C@H]1CC2=C(O[C@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C14)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]3[C@@H]1OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]1O)=C(O)C=C2O INCHI for NP0056481 (Stenophyllanin C)InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)33(60)36(25)63/h1-3,5-8,22-23,30,41,43-45,50-67H,4,9H2/t22-,23+,30-,41-,43+,44-,45-/m0/s1 3D Structure for NP0056481 (Stenophyllanin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H36O27 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1056.8000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1056.14440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (14R,15S,19R)-19-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaene-12,17-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (14R,15S,19R)-19-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaene-12,17-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@H]1CC2=C(O[C@H]1C1=CC(O)=C(O)C=C1)C([C@@H]1[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C14)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]3[C@@H]1OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC[C@H]1O)=C(O)C=C2O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)33(60)36(25)63/h1-3,5-8,22-23,30,41,43-45,50-67H,4,9H2/t22-,23+,30-,41-,43+,44-,45-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VFRPPNXPLILJQH-DYWIDPMNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
