Showing NP-Card for Assamsaponin B (NP0070909)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 16:19:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 16:19:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0070909 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Assamsaponin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Assamsaponin B is found in Camellia sinensis var.assamica PIERRE . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0070909 (Assamsaponin B)
Mrv1652304282218192D
89 97 0 0 1 0 999 V2000
9.4142 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8267 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4142 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5892 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1767 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5892 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3517 -1.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9392 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1142 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1142 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9392 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3517 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1767 -0.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5892 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1767 1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3517 1.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5892 1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5267 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4642 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8767 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4642 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6392 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2267 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6392 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6104 -0.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8820 0.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9395 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 -2.3274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4017 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 -3.7563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1642 -3.7563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7517 -3.0418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1642 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7517 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4858 -0.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7233 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3108 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4858 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5721 -3.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1313 -2.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 -3.7563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0733 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 -5.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 -5.1852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3852 -4.3802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4014 -3.4182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7012 -2.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 -2.7620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9532 -3.2470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0395 -4.0674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7931 -4.4030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3351 -3.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 -3.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -4.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6526 -3.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 -3.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4634 -4.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 -5.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 -5.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2267 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2892 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0279 -0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0017 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6691 0.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8267 -0.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6517 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0642 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0642 -0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6517 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0642 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6517 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8892 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3017 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8892 -3.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3017 -1.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4430 -3.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1138 -2.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 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 1 1 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
10 9 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
4 14 1 0 0 0 0
14 15 1 1 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
12 19 1 1 0 0 0
11 20 1 0 0 0 0
20 21 1 0 0 0 0
22 21 1 6 0 0 0
22 23 1 0 0 0 0
10 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
22 27 1 0 0 0 0
27 28 1 1 0 0 0
28 29 2 0 0 0 0
27 30 1 6 0 0 0
26 31 1 6 0 0 0
32 31 1 6 0 0 0
32 33 1 0 0 0 0
33 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
32 37 1 0 0 0 0
37 38 1 1 0 0 0
39 38 1 1 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
39 44 1 0 0 0 0
44 45 1 6 0 0 0
43 46 1 1 0 0 0
42 47 1 1 0 0 0
41 48 1 1 0 0 0
48 49 1 0 0 0 0
36 50 1 6 0 0 0
51 50 1 6 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
51 56 1 0 0 0 0
56 57 1 1 0 0 0
58 57 1 1 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
58 63 1 0 0 0 0
61 64 1 6 0 0 0
60 65 1 1 0 0 0
59 66 1 6 0 0 0
55 67 1 6 0 0 0
54 68 1 6 0 0 0
35 69 1 1 0 0 0
34 70 1 6 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
23 73 1 6 0 0 0
11 74 1 6 0 0 0
4 75 1 6 0 0 0
75 76 1 0 0 0 0
3 77 1 1 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
2 81 1 6 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
84 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
M END
3D MOL for NP0070909 (Assamsaponin B)
RDKit 3D
181189 0 0 0 0 0 0 0 0999 V2000
12.0050 -0.9382 -2.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9263 -1.7264 -1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6088 -2.3601 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6385 -3.1305 0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2331 -2.3287 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9461 -2.9420 0.9186 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1706 -1.7237 -0.7258 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8603 -1.7162 -0.2381 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2970 -0.3750 0.1386 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8727 -0.3534 1.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5752 0.2101 2.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0330 0.1945 3.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6709 0.7279 2.2221 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2906 0.2154 -0.7885 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1285 0.9604 -1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9648 0.1419 -2.5596 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3779 -0.7028 -1.4742 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6290 -2.1834 -1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0006 -2.6164 -1.0580 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8568 -3.9691 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6826 -3.0890 -2.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9590 -0.3830 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0935 -0.6507 -2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6412 -0.5129 -2.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1423 -0.2677 -0.7626 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6595 -0.0713 -0.7353 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0799 0.3391 -2.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0390 -1.4824 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4337 -1.4399 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0201 -0.3871 0.5045 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3703 -0.3249 0.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 -0.5728 1.2145 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6746 -1.9242 1.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8818 -2.1508 2.6590 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7229 -3.3511 2.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0414 -3.7027 3.9530 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1992 -4.1312 1.7516 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4989 -0.9984 3.3693 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6367 -0.2887 4.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2792 -0.1384 2.4017 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3480 -0.9350 2.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5716 -0.3950 2.1876 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3602 -0.9768 3.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6739 -0.5154 3.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8122 0.7773 2.3524 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1836 1.0676 2.3110 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3301 0.6433 0.9007 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3690 0.3063 0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3674 -0.5230 0.9254 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5446 -0.6364 -0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6857 -1.8637 -0.8014 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5152 -2.6344 -0.7589 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8072 -3.9712 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7403 -4.0667 -2.2557 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0670 -4.1141 -1.8317 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5592 -2.7955 -3.0584 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1879 -2.5680 -3.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1070 -1.6420 -2.2209 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5146 -1.5625 -2.3437 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3934 0.2924 1.2298 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0281 1.6263 1.3484 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5869 2.4247 0.3620 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7305 3.1840 -0.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4309 4.0763 -1.1649 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6111 4.5105 -2.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2945 3.4186 -3.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8629 5.3006 -0.3680 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8631 6.2508 -0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0733 4.8040 1.0524 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9416 4.9547 1.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5628 3.3665 1.0533 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7890 3.3746 0.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 0.9125 0.5361 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7483 1.9898 -0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4354 1.4412 1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9892 2.4575 2.2389 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2198 0.6426 0.4670 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0339 1.7926 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4338 1.2137 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0198 0.7531 -0.1621 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2579 1.9707 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3987 0.1448 0.0791 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2778 -0.8357 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3761 1.1556 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5911 1.4134 -0.1679 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5252 2.1004 0.6296 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9326 3.3884 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9393 3.9516 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4702 4.0866 -0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4956 -0.5836 -3.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1220 -1.5257 -2.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6567 -0.0020 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9653 -1.7906 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1368 -3.7294 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3852 -2.4786 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1287 -3.7891 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9829 -2.2639 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2261 0.2475 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1823 -0.4978 3.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8061 -0.1913 4.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7935 1.2311 4.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6339 1.8297 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4318 1.4095 -2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7685 0.1164 -3.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5220 -0.5669 -2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3071 -2.7423 -2.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9033 -2.6417 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8168 -4.4884 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0432 -4.5546 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5176 -3.7512 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5167 -2.4128 -3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7106 -3.4128 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1165 -4.0318 -2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5078 -1.0623 -3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1409 -1.4101 -2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3360 0.3233 -2.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3214 -1.2270 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 -0.4730 -2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4050 1.2587 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 0.2654 -2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5247 -1.9572 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2471 -2.1130 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7251 -2.4559 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9380 -1.4472 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0440 -0.7871 1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5980 -0.5269 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 -2.3821 3.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5956 -4.2784 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2761 -1.4171 4.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1598 0.2807 4.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6354 0.8064 2.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4921 0.6919 2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0005 -0.3135 4.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3513 -1.2759 2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2686 1.6116 2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5179 1.2675 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7978 1.5261 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2035 0.7125 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9368 -1.4966 0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4947 -2.4764 -0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8372 -4.4457 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1849 -4.5391 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4920 -4.9681 -2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2179 -4.7975 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1001 -2.8481 -4.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6660 -3.4147 -3.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6586 -0.7002 -2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9357 -1.9407 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0023 0.2373 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1952 1.7726 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3519 3.5822 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2048 5.2364 -2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 5.0327 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3513 3.5986 -4.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8219 5.7165 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2593 7.1668 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8783 5.4183 1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5927 5.8791 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7527 3.0804 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3954 3.9550 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9089 2.4561 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5519 1.7414 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1041 2.9101 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0088 0.8510 2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3385 -0.1050 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0162 2.6808 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6882 2.0597 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9918 1.9706 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2163 0.2760 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 2.2254 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 1.8503 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3524 2.8425 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2913 -1.2776 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1204 -0.1870 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 -1.5646 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8676 2.1552 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7112 0.9529 1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3055 2.1781 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8280 5.0578 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9758 3.7286 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8548 3.5383 2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
3 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 2 0
9 14 1 0
14 15 1 6
15 16 1 0
14 85 1 0
85 84 1 0
84 82 1 0
82 83 1 1
82 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 6
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
40 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
64 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
34 35 1 0
35 37 1 0
35 36 2 0
30 73 1 0
73 74 1 6
73 75 1 0
75 76 2 0
73 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 6
22 17 1 0
17 18 1 0
18 19 1 0
19 20 1 1
19 21 1 0
85 86 1 0
86 87 1 0
87 88 1 0
87 89 2 0
19 8 1 0
17 14 1 0
80 82 1 0
80 25 1 0
77 26 1 0
60 32 1 0
71 62 1 0
49 42 1 0
58 51 1 0
1 90 1 0
1 91 1 0
1 92 1 0
2 93 1 0
4 94 1 0
4 95 1 0
4 96 1 0
8 97 1 1
9 98 1 1
12 99 1 0
12100 1 0
12101 1 0
15102 1 0
15103 1 0
16104 1 0
85178 1 6
84176 1 0
84177 1 0
83173 1 0
83174 1 0
83175 1 0
23114 1 0
24115 1 0
24116 1 0
25117 1 1
27118 1 0
27119 1 0
27120 1 0
28121 1 0
28122 1 0
29123 1 0
29124 1 0
30125 1 1
32126 1 1
34127 1 1
38129 1 1
39130 1 0
40131 1 1
42132 1 1
44133 1 0
44134 1 0
45135 1 1
46136 1 0
47137 1 6
48138 1 0
49139 1 1
51140 1 1
53141 1 0
53142 1 0
54143 1 6
55144 1 0
56145 1 6
57146 1 0
58147 1 6
59148 1 0
60149 1 6
62150 1 6
64151 1 6
65152 1 0
65153 1 0
66154 1 0
67155 1 6
68156 1 0
69157 1 1
70158 1 0
71159 1 1
72160 1 0
37128 1 0
74161 1 0
74162 1 0
74163 1 0
75164 1 0
77165 1 1
78166 1 0
78167 1 0
79168 1 0
79169 1 0
81170 1 0
81171 1 0
81172 1 0
17105 1 6
18106 1 0
18107 1 0
20108 1 0
20109 1 0
20110 1 0
21111 1 0
21112 1 0
21113 1 0
88179 1 0
88180 1 0
88181 1 0
M END
3D SDF for NP0070909 (Assamsaponin B)
Mrv1652304282218192D
89 97 0 0 1 0 999 V2000
9.4142 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8267 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4142 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5892 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1767 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5892 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3517 -1.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9392 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1142 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1142 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9392 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3517 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1767 -0.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5892 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1767 1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3517 1.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5892 1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5267 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4642 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8767 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4642 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6392 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2267 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6392 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6104 -0.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8820 0.3134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9395 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 -2.3274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4017 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 -3.7563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1642 -3.7563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7517 -3.0418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1642 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7517 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4858 -0.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7233 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3108 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4858 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5721 -3.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1313 -2.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 -3.7563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0733 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 -5.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 -5.1852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3852 -4.3802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4014 -3.4182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7012 -2.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 -2.7620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9532 -3.2470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0395 -4.0674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7931 -4.4030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3351 -3.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 -3.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -4.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6526 -3.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 -3.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4634 -4.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 -5.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 -5.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2267 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2892 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0279 -0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0017 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6691 0.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8267 -0.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6517 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0642 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0642 -0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6517 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0642 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6517 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8892 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3017 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8892 -3.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3017 -1.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4430 -3.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1138 -2.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 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 1 1 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
10 9 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
4 14 1 0 0 0 0
14 15 1 1 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
12 19 1 1 0 0 0
11 20 1 0 0 0 0
20 21 1 0 0 0 0
22 21 1 6 0 0 0
22 23 1 0 0 0 0
10 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
22 27 1 0 0 0 0
27 28 1 1 0 0 0
28 29 2 0 0 0 0
27 30 1 6 0 0 0
26 31 1 6 0 0 0
32 31 1 6 0 0 0
32 33 1 0 0 0 0
33 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
32 37 1 0 0 0 0
37 38 1 1 0 0 0
39 38 1 1 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
39 44 1 0 0 0 0
44 45 1 6 0 0 0
43 46 1 1 0 0 0
42 47 1 1 0 0 0
41 48 1 1 0 0 0
48 49 1 0 0 0 0
36 50 1 6 0 0 0
51 50 1 6 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
51 56 1 0 0 0 0
56 57 1 1 0 0 0
58 57 1 1 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
58 63 1 0 0 0 0
61 64 1 6 0 0 0
60 65 1 1 0 0 0
59 66 1 6 0 0 0
55 67 1 6 0 0 0
54 68 1 6 0 0 0
35 69 1 1 0 0 0
34 70 1 6 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
23 73 1 6 0 0 0
11 74 1 6 0 0 0
4 75 1 6 0 0 0
75 76 1 0 0 0 0
3 77 1 1 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
2 81 1 6 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
84 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
M END
> <DATABASE_ID>
NP0070909
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C\C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@@H](C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C61H92O28/c1-11-25(2)51(78)89-48-49(82-27(4)66)61(24-64)29(18-56(48,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)81-26(3)65)84-55-47(88-53-42(74)40(72)39(71)32(20-62)83-53)44(43(75)45(86-55)50(76)77)85-54-46(38(70)31(68)22-80-54)87-52-41(73)37(69)30(67)21-79-52/h11-12,23,29-49,52-55,62,64,67-75H,13-22,24H2,1-10H3,(H,76,77)/b25-11-/t29-,30+,31-,32+,33+,34+,35-,36+,37-,38?,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,52-,53-,54-,55+,57-,58-,59+,60+,61-/m0/s1
> <INCHI_KEY>
XXBBBGNRVPIJLB-YMQYZMEASA-N
> <FORMULA>
C61H92O28
> <MOLECULAR_WEIGHT>
1273.379
> <EXACT_MASS>
1272.577512322
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
131.45475862600028
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-bis(acetyloxy)-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.27
> <JCHEM_LOGP>
-0.6323823620000015
> <ALOGPS_LOGS>
-3.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.911942612220512
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.228676464918274
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791
> <JCHEM_POLAR_SURFACE_AREA>
429.64000000000004
> <JCHEM_REFRACTIVITY>
298.4407000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.01e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-bis(acetyloxy)-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0070909 (Assamsaponin 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 17.573 -4.344 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 18.343 -3.011 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 17.573 -1.677 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 16.033 -1.677 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 15.263 -3.011 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 16.033 -4.344 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.723 -3.011 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 12.953 -4.344 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 11.413 -4.344 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 10.643 -3.011 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.413 -1.677 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.953 -1.677 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 13.723 -0.343 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 15.263 -0.343 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 16.033 0.990 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 15.263 2.324 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 13.723 2.324 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 16.033 3.658 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 12.183 -0.343 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.643 -0.343 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.103 -0.343 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.333 -1.677 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 9.103 -3.011 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 8.333 -4.344 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.793 -4.344 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.023 -3.011 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.793 -1.677 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 6.739 -0.138 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 5.380 0.585 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 5.487 -0.861 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 4.483 -3.011 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 3.713 -4.344 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 4.483 -5.678 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 3.713 -7.012 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 2.173 -7.012 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 1.403 -5.678 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 2.173 -4.344 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 1.403 -3.011 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.137 -3.011 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.907 -1.677 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.447 -1.677 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.217 -3.011 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.447 -4.344 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.907 -4.344 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.068 -5.876 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -3.978 -4.505 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -4.757 -3.011 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.217 -0.343 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.447 0.990 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -0.137 -5.678 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.907 -7.012 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.137 -8.345 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.907 -9.679 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.447 -9.679 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.586 -8.176 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.616 -6.381 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.176 -4.991 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -4.892 -5.156 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.646 -6.061 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.807 -7.593 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.214 -8.219 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.226 -6.704 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -6.299 -5.782 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -3.677 -8.119 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -4.951 -6.562 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -5.186 -6.061 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -4.598 -9.008 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -3.217 -11.013 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 1.403 -8.345 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 4.483 -8.345 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 3.713 -9.679 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 6.023 -8.345 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 9.873 -4.344 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 11.252 -0.145 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 16.803 -0.343 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 18.049 0.562 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 18.343 -0.343 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 19.883 -0.343 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 20.653 0.990 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 20.653 -1.677 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 19.883 -3.011 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 20.653 -4.344 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 19.883 -5.678 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 22.193 -4.344 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 22.963 -5.678 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 22.193 -7.012 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 22.963 -3.011 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 17.627 -5.883 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 18.879 -5.160 0.000 0.00 0.00 C+0 CONECT 1 2 6 88 89 CONECT 2 1 3 81 CONECT 3 2 4 77 CONECT 4 3 5 14 75 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 12 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 23 CONECT 11 10 12 20 74 CONECT 12 11 7 13 19 CONECT 13 12 14 CONECT 14 13 4 15 CONECT 15 14 16 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 CONECT 19 12 CONECT 20 11 21 CONECT 21 20 22 CONECT 22 21 23 27 CONECT 23 22 10 24 73 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 31 CONECT 27 26 22 28 30 CONECT 28 27 29 CONECT 29 28 CONECT 30 27 CONECT 31 26 32 CONECT 32 31 33 37 CONECT 33 32 34 CONECT 34 33 35 70 CONECT 35 34 36 69 CONECT 36 35 37 50 CONECT 37 36 32 38 CONECT 38 37 39 CONECT 39 38 40 44 CONECT 40 39 41 CONECT 41 40 42 48 CONECT 42 41 43 47 CONECT 43 42 44 46 CONECT 44 43 39 45 CONECT 45 44 CONECT 46 43 CONECT 47 42 CONECT 48 41 49 CONECT 49 48 CONECT 50 36 51 CONECT 51 50 52 56 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 68 CONECT 55 54 56 67 CONECT 56 55 51 57 CONECT 57 56 58 CONECT 58 57 59 63 CONECT 59 58 60 66 CONECT 60 59 61 65 CONECT 61 60 62 64 CONECT 62 61 63 CONECT 63 62 58 CONECT 64 61 CONECT 65 60 CONECT 66 59 CONECT 67 55 CONECT 68 54 CONECT 69 35 CONECT 70 34 71 72 CONECT 71 70 CONECT 72 70 CONECT 73 23 CONECT 74 11 CONECT 75 4 76 CONECT 76 75 CONECT 77 3 78 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 CONECT 81 2 82 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 87 CONECT 85 84 86 CONECT 86 85 CONECT 87 84 CONECT 88 1 CONECT 89 1 MASTER 0 0 0 0 0 0 0 0 89 0 194 0 END SMILES for NP0070909 (Assamsaponin B)C\C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@@H](C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C)OC(C)=O INCHI for NP0070909 (Assamsaponin B)InChI=1S/C61H92O28/c1-11-25(2)51(78)89-48-49(82-27(4)66)61(24-64)29(18-56(48,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)81-26(3)65)84-55-47(88-53-42(74)40(72)39(71)32(20-62)83-53)44(43(75)45(86-55)50(76)77)85-54-46(38(70)31(68)22-80-54)87-52-41(73)37(69)30(67)21-79-52/h11-12,23,29-49,52-55,62,64,67-75H,13-22,24H2,1-10H3,(H,76,77)/b25-11-/t29-,30+,31-,32+,33+,34+,35-,36+,37-,38?,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,52-,53-,54-,55+,57-,58-,59+,60+,61-/m0/s1 3D Structure for NP0070909 (Assamsaponin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H92O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1273.3790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1272.57751 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-bis(acetyloxy)-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-bis(acetyloxy)-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@@H](C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H92O28/c1-11-25(2)51(78)89-48-49(82-27(4)66)61(24-64)29(18-56(48,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)81-26(3)65)84-55-47(88-53-42(74)40(72)39(71)32(20-62)83-53)44(43(75)45(86-55)50(76)77)85-54-46(38(70)31(68)22-80-54)87-52-41(73)37(69)30(67)21-79-52/h11-12,23,29-49,52-55,62,64,67-75H,13-22,24H2,1-10H3,(H,76,77)/b25-11-/t29-,30+,31-,32+,33+,34+,35-,36+,37-,38?,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,52-,53-,54-,55+,57-,58-,59+,60+,61-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XXBBBGNRVPIJLB-YMQYZMEASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
