Showing NP-Card for Sarasinoside C9 (NP0332192)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2023-12-05 00:01:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-03 04:18:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0332192 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/1362 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Sarasinoside C9 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sarasinoside C9 belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Based on a literature review very few articles have been published on Sarasinoside C9. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0332192 (Sarasinoside C9)
Mrv2104 12052300012D
79 86 0 0 1 0 999 V2000
2.8728 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -3.1408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7447 -3.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -3.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 -4.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2256 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9025 -4.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5492 -4.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -2.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -1.7404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9853 -1.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4534 -0.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1351 -0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2974 -2.2757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1095 -2.1305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3898 -1.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2019 -1.2094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4822 -0.4334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9504 0.1973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1383 0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8580 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6064 0.6828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2943 -0.2882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5746 0.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8261 -0.9189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6383 -0.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5458 -1.6949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0777 -2.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8898 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4216 -2.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2337 -2.6658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5140 -1.8899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7655 -3.2966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5777 -3.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4852 -4.0725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0171 -4.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6731 -4.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1413 -3.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7337 -1.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6413 -2.7612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4534 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3610 -3.5371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8928 -4.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6125 -4.9438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1443 -5.5745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9565 -5.4293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2368 -4.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7049 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0489 -4.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8640 -6.3504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3959 -6.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0519 -6.4956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7716 -7.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5201 -5.8649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7080 -6.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1762 -5.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8004 -5.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5489 -3.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0171 -3.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 -2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -2.2259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5766 -3.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1136 -0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 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
4 9 2 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
21 18 1 0 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
24 23 1 0 0 0 0
24 25 1 6 0 0 0
26 25 1 1 0 0 0
27 26 1 0 0 0 0
27 28 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
27 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 35 1 6 0 0 0
34 36 1 0 0 0 0
36 37 1 1 0 0 0
37 38 1 0 0 0 0
39 38 1 1 0 0 0
40 39 1 0 0 0 0
40 41 1 6 0 0 0
40 42 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
39 47 1 0 0 0 0
36 48 1 0 0 0 0
26 48 1 0 0 0 0
24 49 1 0 0 0 0
49 50 1 1 0 0 0
49 51 1 0 0 0 0
51 52 1 6 0 0 0
53 52 1 1 0 0 0
54 53 1 0 0 0 0
54 55 1 6 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 2 0 0 0 0
54 59 1 0 0 0 0
59 60 1 1 0 0 0
59 61 1 0 0 0 0
61 62 1 1 0 0 0
61 63 1 0 0 0 0
63 64 1 1 0 0 0
64 65 1 0 0 0 0
63 66 1 0 0 0 0
53 66 1 0 0 0 0
51 67 1 0 0 0 0
67 68 1 0 0 0 0
23 68 1 0 0 0 0
21 69 1 0 0 0 0
69 70 1 0 0 0 0
71 70 1 0 0 0 0
71 17 1 0 0 0 0
71 72 1 1 0 0 0
73 71 1 0 0 0 0
13 73 1 0 0 0 0
73 74 1 6 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
11 76 1 0 0 0 0
12 77 1 1 0 0 0
12 78 1 0 0 0 0
78 79 1 0 0 0 0
10 79 1 0 0 0 0
M END
3D SDF for NP0332192 (Sarasinoside C9)
Mrv2104 12052300012D
79 86 0 0 1 0 999 V2000
2.8728 -3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -3.1408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7447 -3.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4211 -3.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 -4.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2256 -4.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9025 -4.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5492 -4.4435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -2.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -1.7404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9853 -1.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4534 -0.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1351 -0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -1.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2974 -2.2757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1095 -2.1305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3898 -1.3546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2019 -1.2094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4822 -0.4334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9504 0.1973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1383 0.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8580 -0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6064 0.6828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2943 -0.2882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5746 0.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8261 -0.9189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6383 -0.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5458 -1.6949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0777 -2.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8898 -2.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4216 -2.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2337 -2.6658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.5140 -1.8899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7655 -3.2966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5777 -3.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4852 -4.0725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0171 -4.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6731 -4.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1413 -3.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7337 -1.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6413 -2.7612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4534 -2.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3610 -3.5371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8928 -4.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6125 -4.9438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1443 -5.5745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9565 -5.4293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.2368 -4.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7049 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0489 -4.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8640 -6.3504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3959 -6.9811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0519 -6.4956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7716 -7.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5201 -5.8649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7080 -6.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1762 -5.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8004 -5.0890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5489 -3.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0171 -3.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 -2.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -2.2259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5766 -3.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1136 -0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 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
4 9 2 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
13 14 1 1 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
21 18 1 0 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
24 23 1 0 0 0 0
24 25 1 6 0 0 0
26 25 1 1 0 0 0
27 26 1 0 0 0 0
27 28 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
27 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 35 1 6 0 0 0
34 36 1 0 0 0 0
36 37 1 1 0 0 0
37 38 1 0 0 0 0
39 38 1 1 0 0 0
40 39 1 0 0 0 0
40 41 1 6 0 0 0
40 42 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
39 47 1 0 0 0 0
36 48 1 0 0 0 0
26 48 1 0 0 0 0
24 49 1 0 0 0 0
49 50 1 1 0 0 0
49 51 1 0 0 0 0
51 52 1 6 0 0 0
53 52 1 1 0 0 0
54 53 1 0 0 0 0
54 55 1 6 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 2 0 0 0 0
54 59 1 0 0 0 0
59 60 1 1 0 0 0
59 61 1 0 0 0 0
61 62 1 1 0 0 0
61 63 1 0 0 0 0
63 64 1 1 0 0 0
64 65 1 0 0 0 0
63 66 1 0 0 0 0
53 66 1 0 0 0 0
51 67 1 0 0 0 0
67 68 1 0 0 0 0
23 68 1 0 0 0 0
21 69 1 0 0 0 0
69 70 1 0 0 0 0
71 70 1 0 0 0 0
71 17 1 0 0 0 0
71 72 1 1 0 0 0
73 71 1 0 0 0 0
13 73 1 0 0 0 0
73 74 1 6 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
11 76 1 0 0 0 0
12 77 1 1 0 0 0
12 78 1 0 0 0 0
78 79 1 0 0 0 0
10 79 1 0 0 0 0
M END
> <DATABASE_ID>
NP0332192
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@H](CC(=O)C=C(C)C)C1=C2CC[C@]3(O)[C@@]4(C)CC[C@H](O[C@@H]5OC[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)C(C)(C)C4CC[C@@]3(O)[C@@]2(C)CC1
> <INCHI_IDENTIFIER>
InChI=1S/C55H88N2O22/c1-24(2)18-28(61)19-25(3)29-10-14-52(8)30(29)11-16-55(71)53(9)15-13-36(51(6,7)35(53)12-17-54(52,55)70)78-50-46(42(66)34(23-74-50)77-47-37(56-26(4)59)43(67)40(64)32(20-58)75-47)79-48-38(57-27(5)60)44(68)41(65)33(76-48)22-73-49-45(69)39(63)31(62)21-72-49/h18,25,31-50,58,62-71H,10-17,19-23H2,1-9H3,(H,56,59)(H,57,60)/t25-,31-,32-,33-,34-,35?,36+,37-,38-,39+,40+,41-,42+,43-,44-,45-,46-,47+,48+,49+,50+,52+,53+,54-,55+/m1/s1
> <INCHI_KEY>
DIHXAINPWWEREQ-MQPVFHKMSA-N
> <FORMULA>
C55H88N2O22
> <MOLECULAR_WEIGHT>
1129.301
> <EXACT_MASS>
1128.582872482
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
167
> <JCHEM_AVERAGE_POLARIZABILITY>
119.46443327767099
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(3aS,3bR,7S,9aS,9bS)-3b,9b-dihydroxy-3a,6,6,9a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]acetamide
> <JCHEM_LOGP>
-1.8183748740000023
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.049907962180002
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.617753022805267
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5509977294406148
> <JCHEM_POLAR_SURFACE_AREA>
371.64000000000004
> <JCHEM_REFRACTIVITY>
273.36670000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(3aS,3bR,7S,9aS,9bS)-3b,9b-dihydroxy-3a,6,6,9a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-2H,3H,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0332192 (Sarasinoside C9)HEADER PROTEIN 05-DEC-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 05-DEC-23 0 HETATM 1 C UNK 0 5.363 -7.289 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.782 -5.863 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.257 -5.652 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.312 -6.868 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.786 -6.657 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.159 -7.873 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.421 -9.300 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.685 -7.663 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 2.892 -8.295 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 5.727 -4.647 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.267 -4.697 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.790 -3.249 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 9.306 -2.978 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 8.313 -1.800 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 9.829 -1.529 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 11.345 -1.258 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 12.338 -2.436 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 13.854 -2.164 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.323 -0.719 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 15.185 -1.391 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 14.846 -3.342 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 16.362 -3.071 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 17.355 -4.248 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 18.871 -3.977 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 19.394 -2.529 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 20.910 -2.257 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 21.433 -0.809 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 20.441 0.368 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 18.925 0.097 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 18.402 -1.351 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 17.932 1.274 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 22.949 -0.538 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 23.473 0.910 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 23.942 -1.715 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 25.458 -1.444 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 23.419 -3.164 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 24.412 -4.341 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 25.928 -4.070 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 26.920 -5.247 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 28.436 -4.976 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 28.960 -3.528 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 29.429 -6.154 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 30.945 -5.882 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 28.906 -7.602 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 29.899 -8.779 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 27.390 -7.873 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 26.397 -6.696 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 21.903 -3.435 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 19.864 -5.154 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 21.380 -4.883 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 19.341 -6.603 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 20.333 -7.780 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 19.810 -9.228 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 20.803 -10.406 0.000 0.00 0.00 C+0 HETATM 55 N UNK 0 22.319 -10.135 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 22.842 -8.686 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 21.849 -7.509 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 24.358 -8.415 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 20.280 -11.854 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 21.272 -13.031 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 18.764 -12.125 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 18.240 -13.574 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 17.771 -10.948 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 16.255 -11.219 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 15.262 -10.042 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 18.294 -9.499 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 17.825 -6.874 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 16.832 -5.696 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 14.323 -4.790 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 12.807 -5.061 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 11.814 -3.884 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 11.291 -5.332 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 10.299 -4.155 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 10.410 -5.691 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 9.775 -5.603 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 8.259 -5.874 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 7.679 -1.713 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 6.574 -2.304 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 5.299 -3.168 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 10 CONECT 3 2 4 CONECT 4 3 5 9 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 4 CONECT 10 2 11 79 CONECT 11 10 12 76 CONECT 12 11 13 77 78 CONECT 13 12 14 15 73 CONECT 14 13 CONECT 15 13 16 CONECT 16 15 17 CONECT 17 16 18 71 CONECT 18 17 19 20 21 CONECT 19 18 CONECT 20 18 CONECT 21 18 22 69 CONECT 22 21 23 CONECT 23 22 24 68 CONECT 24 23 25 49 CONECT 25 24 26 CONECT 26 25 27 48 CONECT 27 26 28 32 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 CONECT 32 27 33 34 CONECT 33 32 CONECT 34 32 35 36 CONECT 35 34 CONECT 36 34 37 48 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 47 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 CONECT 43 42 CONECT 44 42 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 39 CONECT 48 36 26 CONECT 49 24 50 51 CONECT 50 49 CONECT 51 49 52 67 CONECT 52 51 53 CONECT 53 52 54 66 CONECT 54 53 55 59 CONECT 55 54 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 CONECT 59 54 60 61 CONECT 60 59 CONECT 61 59 62 63 CONECT 62 61 CONECT 63 61 64 66 CONECT 64 63 65 CONECT 65 64 CONECT 66 63 53 CONECT 67 51 68 CONECT 68 67 23 CONECT 69 21 70 CONECT 70 69 71 CONECT 71 70 17 72 73 CONECT 72 71 CONECT 73 71 13 74 75 CONECT 74 73 CONECT 75 73 76 CONECT 76 75 11 CONECT 77 12 CONECT 78 12 79 CONECT 79 78 10 MASTER 0 0 0 0 0 0 0 0 79 0 172 0 END SMILES for NP0332192 (Sarasinoside C9)C[C@H](CC(=O)C=C(C)C)C1=C2CC[C@]3(O)[C@@]4(C)CC[C@H](O[C@@H]5OC[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)C(C)(C)C4CC[C@@]3(O)[C@@]2(C)CC1 INCHI for NP0332192 (Sarasinoside C9)InChI=1S/C55H88N2O22/c1-24(2)18-28(61)19-25(3)29-10-14-52(8)30(29)11-16-55(71)53(9)15-13-36(51(6,7)35(53)12-17-54(52,55)70)78-50-46(42(66)34(23-74-50)77-47-37(56-26(4)59)43(67)40(64)32(20-58)75-47)79-48-38(57-27(5)60)44(68)41(65)33(76-48)22-73-49-45(69)39(63)31(62)21-72-49/h18,25,31-50,58,62-71H,10-17,19-23H2,1-9H3,(H,56,59)(H,57,60)/t25-,31-,32-,33-,34-,35?,36+,37-,38-,39+,40+,41-,42+,43-,44-,45-,46-,47+,48+,49+,50+,52+,53+,54-,55+/m1/s1 3D Structure for NP0332192 (Sarasinoside C9) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H88N2O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1129.3010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1128.58287 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(3aS,3bR,7S,9aS,9bS)-3b,9b-dihydroxy-3a,6,6,9a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2S,3R,4R,5S,6R)-2-{[(2S,3R,4S,5R)-2-{[(3aS,3bR,7S,9aS,9bS)-3b,9b-dihydroxy-3a,6,6,9a-tetramethyl-1-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-2H,3H,4H,5H,5aH,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl]oxy}-4,5-dihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](CC(=O)C=C(C)C)C1=C2CC[C@]3(O)[C@@]4(C)CC[C@H](O[C@@H]5OC[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)C(C)(C)C4CC[C@@]3(O)[C@@]2(C)CC1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H88N2O22/c1-24(2)18-28(61)19-25(3)29-10-14-52(8)30(29)11-16-55(71)53(9)15-13-36(51(6,7)35(53)12-17-54(52,55)70)78-50-46(42(66)34(23-74-50)77-47-37(56-26(4)59)43(67)40(64)32(20-58)75-47)79-48-38(57-27(5)60)44(68)41(65)33(76-48)22-73-49-45(69)39(63)31(62)21-72-49/h18,25,31-50,58,62-71H,10-17,19-23H2,1-9H3,(H,56,59)(H,57,60)/t25-,31-,32-,33-,34-,35?,36+,37-,38-,39+,40+,41-,42+,43-,44-,45-,46-,47+,48+,49+,50+,52+,53+,54-,55+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DIHXAINPWWEREQ-MQPVFHKMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
