Showing NP-Card for Stenophyllanin B (NP0056480)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 02:15:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 02:15:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0056480 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Stenophyllanin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Stenophyllanin B is found in Quercus stenophylla. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0056480 (Stenophyllanin B)
Mrv1652304282204152D
87 97 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
2.3788 -1.1090 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
3.0501 -1.1501 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
2.7557 2.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6760 1.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 -0.2651 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
0.4643 2.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.3903 1.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.8858 -1.1506 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
1.7577 -2.2826 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
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2.3036 -6.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5408 -6.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4316 -5.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 -6.5605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4127 -7.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4717 -1.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8668 1.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1780 0.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4891 0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8171 0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3256 1.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5060 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6536 2.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1 87 1 0 0 0 0
M END
3D MOL for NP0056480 (Stenophyllanin B)
RDKit 3D
127137 0 0 0 0 0 0 0 0999 V2000
-2.9134 -2.6832 2.4450 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1903 -1.4299 2.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7764 0.0511 -0.8120 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8239 1.7789 0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5888 2.2893 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4822 3.1807 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0967 4.2452 -1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9515 5.0626 -0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7613 4.3771 -2.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3835 5.4565 -3.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8957 3.5448 -3.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6652 3.8420 -4.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2844 2.4556 -2.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4316 1.5827 -3.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3293 0.6136 -5.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9627 0.2887 -6.9194 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.5574 2.6188 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
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4 88 1 1
80123 1 0
82124 1 0
84125 1 0
86126 1 0
87127 1 0
65112 1 0
M END
3D SDF for NP0056480 (Stenophyllanin B)
Mrv1652304282204152D
87 97 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
2.3788 -1.1090 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
3.0501 -1.1501 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
2.7557 2.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6760 1.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 -0.2651 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
0.4643 2.1546 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
3.3903 1.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6370 0.5123 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
1.6486 -1.4649 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
1.1041 -2.7861 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
0.2322 -1.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6097 -1.7341 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
1.9761 -3.9181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6297 -3.4147 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
3.4435 -3.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0852 -4.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8480 -5.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 -5.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3036 -6.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5408 -6.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4316 -5.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 -6.5605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4127 -7.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4717 -1.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8472 -1.2641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0067 -0.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3584 0.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 1.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1780 0.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6695 -0.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8171 0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3256 1.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5060 1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6536 2.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 0.9210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9806 -0.5930 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
-1.2465 -2.1548 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
-4.6558 -3.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 -4.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4175 -5.0608 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
-2.0806 -4.5912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8299 -5.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0356 -5.2088 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
-1.7948 -2.5761 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
32 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
31 39 1 0 0 0 0
38 40 1 6 0 0 0
37 41 1 6 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
41 46 1 0 0 0 0
45 47 1 0 0 0 0
44 48 1 0 0 0 0
30 49 1 0 0 0 0
1 50 1 0 0 0 0
50 51 1 1 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 2 0 0 0 0
55 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
54 59 1 0 0 0 0
58 60 1 0 0 0 0
57 61 1 0 0 0 0
56 62 1 0 0 0 0
50 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 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
70 71 1 0 0 0 0
71 72 2 0 0 0 0
67 72 1 0 0 0 0
71 73 1 0 0 0 0
70 74 1 0 0 0 0
69 75 1 0 0 0 0
68 76 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
76 81 1 0 0 0 0
81 82 1 0 0 0 0
80 83 1 0 0 0 0
79 84 1 0 0 0 0
77 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
1 87 1 0 0 0 0
M END
> <DATABASE_ID>
NP0056480
> <DATABASE_NAME>
NP-MRD
> <SMILES>
O[C@H]1CC2=C(O[C@H]1C1=CC=C(O)C(O)=C1)C=C(O)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]1OC(=O)C1=CC(O)=C(O)C(O)=C1)=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C56H40O31/c57-18-2-1-12(3-19(18)58)48-26(65)6-14-27(83-48)10-20(59)32(37(14)66)35-34-36-33(45(74)47(76)46(34)75)31-17(9-25(64)41(70)44(31)73)55(80)87-51(50(35)86-56(36)81)49-28(84-52(77)13-4-21(60)38(67)22(61)5-13)11-82-53(78)15-7-23(62)39(68)42(71)29(15)30-16(54(79)85-49)8-24(63)40(69)43(30)72/h1-5,7-10,26,28,35,48-51,57-76H,6,11H2/t26-,28-,35-,48-,49+,50-,51-/m0/s1
> <INCHI_KEY>
ZQRDOSBLXDFSAI-QVUXPCDQSA-N
> <FORMULA>
C56H40O31
> <MOLECULAR_WEIGHT>
1208.905
> <EXACT_MASS>
1208.155354508
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
127
> <JCHEM_AVERAGE_POLARIZABILITY>
112.54237577646543
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(10R,11S)-10-[(14R,15S,19R)-19-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
3.53
> <JCHEM_LOGP>
4.791588178333333
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.671934918545724
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.233053644748391
> <JCHEM_PKA_STRONGEST_BASIC>
-6.1733819448804015
> <JCHEM_POLAR_SURFACE_AREA>
545.3300000000002
> <JCHEM_REFRACTIVITY>
284.90909999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.61e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10R,11S)-10-[(14R,15S,19R)-19-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0056480 (Stenophyllanin B)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 4.440 -2.070 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 5.694 -2.147 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 5.144 3.983 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 8.729 2.728 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 8.982 -0.495 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 0.867 4.022 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 6.329 3.576 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 6.789 0.956 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 3.077 -2.734 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 3.281 -4.261 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 0.637 -4.614 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.433 -3.087 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.138 -3.237 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 2.265 -6.727 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 3.689 -7.314 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4.909 -6.374 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 4.705 -4.848 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 6.428 -6.945 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 3.892 -8.840 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 5.316 -9.427 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 5.520 -10.954 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 4.300 -11.893 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 2.876 -11.306 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.672 -9.780 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 1.656 -12.246 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 4.504 -13.420 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 4.614 -3.121 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 -1.879 -0.501 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -2.536 1.014 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.618 2.251 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.066 1.190 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.983 -0.046 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -6.513 0.130 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -7.125 1.543 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.208 2.780 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.678 2.604 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -6.820 4.193 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -8.655 1.719 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -7.431 -1.107 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.668 -1.268 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.042 -1.963 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -3.805 -3.485 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.327 -4.022 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -4.664 -4.935 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.969 -6.309 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.811 -7.598 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.348 -7.513 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -7.044 -6.139 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -6.202 -4.850 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -8.691 -6.022 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -7.598 -8.614 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -4.513 -9.447 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -2.431 -6.393 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.057 -5.698 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 0.232 -6.540 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 0.148 -8.078 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -1.226 -8.773 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.516 -7.931 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -3.884 -8.570 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -1.549 -10.398 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -0.066 -9.723 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -1.589 -5.104 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 -3.350 -4.809 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 0.791 -3.899 0.000 0.00 0.00 O+0 CONECT 1 2 50 87 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 39 CONECT 32 31 33 36 CONECT 33 32 34 CONECT 34 33 29 35 CONECT 35 34 CONECT 36 32 37 CONECT 37 36 38 41 CONECT 38 37 39 40 CONECT 39 38 31 CONECT 40 38 CONECT 41 37 42 46 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 48 CONECT 45 44 46 47 CONECT 46 45 41 CONECT 47 45 CONECT 48 44 CONECT 49 30 CONECT 50 1 51 63 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 59 CONECT 55 54 56 CONECT 56 55 57 62 CONECT 57 56 58 61 CONECT 58 57 59 60 CONECT 59 58 54 CONECT 60 58 CONECT 61 57 CONECT 62 56 CONECT 63 50 64 CONECT 64 63 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 68 72 CONECT 68 67 69 76 CONECT 69 68 70 75 CONECT 70 69 71 74 CONECT 71 70 72 73 CONECT 72 71 67 CONECT 73 71 CONECT 74 70 CONECT 75 69 CONECT 76 68 77 81 CONECT 77 76 78 85 CONECT 78 77 79 CONECT 79 78 80 84 CONECT 80 79 81 83 CONECT 81 80 76 82 CONECT 82 81 CONECT 83 80 CONECT 84 79 CONECT 85 77 86 87 CONECT 86 85 CONECT 87 85 1 MASTER 0 0 0 0 0 0 0 0 87 0 194 0 END SMILES for NP0056480 (Stenophyllanin B)O[C@H]1CC2=C(O[C@H]1C1=CC=C(O)C(O)=C1)C=C(O)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]1OC(=O)C1=CC(O)=C(O)C(O)=C1)=C2O INCHI for NP0056480 (Stenophyllanin B)InChI=1S/C56H40O31/c57-18-2-1-12(3-19(18)58)48-26(65)6-14-27(83-48)10-20(59)32(37(14)66)35-34-36-33(45(74)47(76)46(34)75)31-17(9-25(64)41(70)44(31)73)55(80)87-51(50(35)86-56(36)81)49-28(84-52(77)13-4-21(60)38(67)22(61)5-13)11-82-53(78)15-7-23(62)39(68)42(71)29(15)30-16(54(79)85-49)8-24(63)40(69)43(30)72/h1-5,7-10,26,28,35,48-51,57-76H,6,11H2/t26-,28-,35-,48-,49+,50-,51-/m0/s1 3D Structure for NP0056480 (Stenophyllanin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H40O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1208.9050 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1208.15535 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (10R,11S)-10-[(14R,15S,19R)-19-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (10R,11S)-10-[(14R,15S,19R)-19-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^{5,18}.0^{6,11}]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaen-11-yl 3,4,5-trihydroxybenzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | O[C@H]1CC2=C(O[C@H]1C1=CC=C(O)C(O)=C1)C=C(O)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]1OC(=O)C1=CC(O)=C(O)C(O)=C1)=C2O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H40O31/c57-18-2-1-12(3-19(18)58)48-26(65)6-14-27(83-48)10-20(59)32(37(14)66)35-34-36-33(45(74)47(76)46(34)75)31-17(9-25(64)41(70)44(31)73)55(80)87-51(50(35)86-56(36)81)49-28(84-52(77)13-4-21(60)38(67)22(61)5-13)11-82-53(78)15-7-23(62)39(68)42(71)29(15)30-16(54(79)85-49)8-24(63)40(69)43(30)72/h1-5,7-10,26,28,35,48-51,57-76H,6,11H2/t26-,28-,35-,48-,49+,50-,51-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZQRDOSBLXDFSAI-QVUXPCDQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
