Showing NP-Card for Ceposide D (NP0046158)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 19:49:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 19:49:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0046158 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ceposide D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ceposide D belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Ceposide D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, ceposide D has been detected, but not quantified in, garden onions and onion-family vegetables. This could make ceposide D a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0046158 (Ceposide D)
Mrv0541 05061305552D
82 92 0 0 0 0 999 V2000
2.5224 -0.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4270 0.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2425 -0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2004 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6545 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4876 -2.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6640 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 -1.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8476 -0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3768 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0240 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5532 -0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 -1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7645 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8834 -2.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7587 -4.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0181 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8170 -4.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8594 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5778 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3365 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5514 -0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7892 -0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9409 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2179 -1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2937 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7470 -1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4701 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4014 0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1505 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9351 -4.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6478 -2.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2704 -3.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2843 -1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7717 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4817 -5.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1011 -1.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0940 -3.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6581 -5.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7308 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7062 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2878 -4.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9072 -0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8826 -2.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1595 -1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5473 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3184 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1770 -2.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5123 -1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7412 -3.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4539 -1.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4948 -0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3534 -2.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5707 -1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0998 -0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9646 -1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1290 -5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8417 -3.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1873 -5.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8548 1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5953 0.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8520 -6.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9247 -1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4642 -4.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2048 -5.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1842 -0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0765 -2.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5934 -4.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5370 -0.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4293 -2.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1245 0.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6734 -0.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9656 -0.7028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0415 -1.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5648 -3.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8242 -2.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9001 -2.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9831 -1.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3709 -3.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6887 -1.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6303 -1.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3349 -2.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 8 1 0 0 0 0
21 1 1 0 0 0 0
21 8 1 0 0 0 0
21 19 1 0 0 0 0
22 2 1 0 0 0 0
23 3 1 0 0 0 0
24 6 2 0 0 0 0
24 14 1 0 0 0 0
25 9 1 0 0 0 0
25 14 1 0 0 0 0
26 7 1 0 0 0 0
27 10 1 0 0 0 0
27 26 1 0 0 0 0
28 15 1 0 0 0 0
28 26 1 0 0 0 0
29 20 1 0 0 0 0
30 15 1 0 0 0 0
31 16 1 0 0 0 0
32 17 1 0 0 0 0
33 18 1 0 0 0 0
34 22 1 0 0 0 0
34 30 1 0 0 0 0
35 29 1 0 0 0 0
36 31 1 0 0 0 0
37 32 1 0 0 0 0
38 33 1 0 0 0 0
39 36 1 0 0 0 0
40 37 1 0 0 0 0
42 39 1 0 0 0 0
43 40 1 0 0 0 0
44 41 1 0 0 0 0
45 23 1 0 0 0 0
45 41 1 0 0 0 0
46 38 1 0 0 0 0
47 35 1 0 0 0 0
48 46 1 0 0 0 0
49 44 1 0 0 0 0
50 42 1 0 0 0 0
51 43 1 0 0 0 0
52 47 1 0 0 0 0
53 48 1 0 0 0 0
54 4 1 0 0 0 0
54 11 1 0 0 0 0
54 24 1 0 0 0 0
54 27 1 0 0 0 0
55 5 1 0 0 0 0
55 12 1 0 0 0 0
55 28 1 0 0 0 0
55 34 1 0 0 0 0
56 13 1 0 0 0 0
56 22 1 0 0 0 0
57 16 1 0 0 0 0
58 17 1 0 0 0 0
59 18 1 0 0 0 0
60 29 1 0 0 0 0
61 35 1 0 0 0 0
62 36 1 0 0 0 0
63 37 1 0 0 0 0
64 38 1 0 0 0 0
65 39 1 0 0 0 0
66 40 1 0 0 0 0
67 41 1 0 0 0 0
68 42 1 0 0 0 0
69 43 1 0 0 0 0
70 44 1 0 0 0 0
71 20 1 0 0 0 0
71 52 1 0 0 0 0
72 19 1 0 0 0 0
72 56 1 0 0 0 0
73 23 1 0 0 0 0
73 49 1 0 0 0 0
74 25 1 0 0 0 0
74 52 1 0 0 0 0
75 31 1 0 0 0 0
75 50 1 0 0 0 0
76 32 1 0 0 0 0
76 51 1 0 0 0 0
77 33 1 0 0 0 0
77 53 1 0 0 0 0
78 45 1 0 0 0 0
78 53 1 0 0 0 0
79 46 1 0 0 0 0
79 50 1 0 0 0 0
80 47 1 0 0 0 0
80 49 1 0 0 0 0
81 48 1 0 0 0 0
81 51 1 0 0 0 0
82 30 1 0 0 0 0
82 56 1 0 0 0 0
M END
3D SDF for NP0046158 (Ceposide D)
Mrv0541 05061305552D
82 92 0 0 0 0 999 V2000
2.5224 -0.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4270 0.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2425 -0.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2004 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6545 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4876 -2.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6640 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 -1.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8476 -0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3768 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0240 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5532 -0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 -1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7645 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8834 -2.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7587 -4.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0181 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8170 -4.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8594 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5778 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3365 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5514 -0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7892 -0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9409 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2179 -1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2937 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7470 -1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4701 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4014 0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1505 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9351 -4.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6478 -2.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2704 -3.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2843 -1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7717 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4817 -5.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1011 -1.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0940 -3.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6581 -5.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7308 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7062 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2878 -4.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9072 -0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8826 -2.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1595 -1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5473 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3184 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1770 -2.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5123 -1.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7412 -3.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4539 -1.6797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4948 -0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3534 -2.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5707 -1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0998 -0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9646 -1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1290 -5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8417 -3.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1873 -5.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8548 1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5953 0.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8520 -6.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9247 -1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4642 -4.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2048 -5.9593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1842 -0.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0765 -2.9145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5934 -4.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5370 -0.2532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4293 -2.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1245 0.1783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6734 -0.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9656 -0.7028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0415 -1.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5648 -3.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8242 -2.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9001 -2.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9831 -1.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3709 -3.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6887 -1.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6303 -1.6318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3349 -2.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 8 1 0 0 0 0
21 1 1 0 0 0 0
21 8 1 0 0 0 0
21 19 1 0 0 0 0
22 2 1 0 0 0 0
23 3 1 0 0 0 0
24 6 2 0 0 0 0
24 14 1 0 0 0 0
25 9 1 0 0 0 0
25 14 1 0 0 0 0
26 7 1 0 0 0 0
27 10 1 0 0 0 0
27 26 1 0 0 0 0
28 15 1 0 0 0 0
28 26 1 0 0 0 0
29 20 1 0 0 0 0
30 15 1 0 0 0 0
31 16 1 0 0 0 0
32 17 1 0 0 0 0
33 18 1 0 0 0 0
34 22 1 0 0 0 0
34 30 1 0 0 0 0
35 29 1 0 0 0 0
36 31 1 0 0 0 0
37 32 1 0 0 0 0
38 33 1 0 0 0 0
39 36 1 0 0 0 0
40 37 1 0 0 0 0
42 39 1 0 0 0 0
43 40 1 0 0 0 0
44 41 1 0 0 0 0
45 23 1 0 0 0 0
45 41 1 0 0 0 0
46 38 1 0 0 0 0
47 35 1 0 0 0 0
48 46 1 0 0 0 0
49 44 1 0 0 0 0
50 42 1 0 0 0 0
51 43 1 0 0 0 0
52 47 1 0 0 0 0
53 48 1 0 0 0 0
54 4 1 0 0 0 0
54 11 1 0 0 0 0
54 24 1 0 0 0 0
54 27 1 0 0 0 0
55 5 1 0 0 0 0
55 12 1 0 0 0 0
55 28 1 0 0 0 0
55 34 1 0 0 0 0
56 13 1 0 0 0 0
56 22 1 0 0 0 0
57 16 1 0 0 0 0
58 17 1 0 0 0 0
59 18 1 0 0 0 0
60 29 1 0 0 0 0
61 35 1 0 0 0 0
62 36 1 0 0 0 0
63 37 1 0 0 0 0
64 38 1 0 0 0 0
65 39 1 0 0 0 0
66 40 1 0 0 0 0
67 41 1 0 0 0 0
68 42 1 0 0 0 0
69 43 1 0 0 0 0
70 44 1 0 0 0 0
71 20 1 0 0 0 0
71 52 1 0 0 0 0
72 19 1 0 0 0 0
72 56 1 0 0 0 0
73 23 1 0 0 0 0
73 49 1 0 0 0 0
74 25 1 0 0 0 0
74 52 1 0 0 0 0
75 31 1 0 0 0 0
75 50 1 0 0 0 0
76 32 1 0 0 0 0
76 51 1 0 0 0 0
77 33 1 0 0 0 0
77 53 1 0 0 0 0
78 45 1 0 0 0 0
78 53 1 0 0 0 0
79 46 1 0 0 0 0
79 50 1 0 0 0 0
80 47 1 0 0 0 0
80 49 1 0 0 0 0
81 48 1 0 0 0 0
81 51 1 0 0 0 0
82 30 1 0 0 0 0
82 56 1 0 0 0 0
M END
> <DATABASE_ID>
NP0046158
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OCC(O)C(O)C2OC2OC(C)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C56H90O26/c1-21-8-13-56(72-19-21)22(2)34-30(82-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)74-52-47(35(61)29(60)20-71-52)80-49-44(70)41(67)45(23(3)73-49)78-53-48(81-51-43(69)40(66)37(63)32(17-58)76-51)46(38(64)33(18-59)77-53)79-50-42(68)39(65)36(62)31(16-57)75-50/h6,21-23,25-53,57-70H,7-20H2,1-5H3
> <INCHI_KEY>
ZMXQNYSKYBAHKJ-UHFFFAOYSA-N
> <FORMULA>
C56H90O26
> <MOLECULAR_WEIGHT>
1179.2982
> <EXACT_MASS>
1178.572033052
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
123.6127379929904
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[2-({6-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.10
> <JCHEM_LOGP>
-2.2496278656666697
> <ALOGPS_LOGS>
-2.67
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.181304122926022
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750720668564668
> <JCHEM_PKA_STRONGEST_BASIC>
-3.655542498462659
> <JCHEM_POLAR_SURFACE_AREA>
393.9800000000002
> <JCHEM_REFRACTIVITY>
274.8262000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.52e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({6-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0046158 (Ceposide D)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 4.708 -1.652 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 10.130 0.204 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 30.319 -0.115 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 17.174 -0.685 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.422 -0.497 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 17.710 -4.724 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 16.173 -4.635 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.772 -3.342 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 20.249 -0.864 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 15.637 -0.596 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 18.711 -0.775 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 14.099 -0.506 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 8.291 -3.592 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 20.094 -3.527 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 12.849 -4.252 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 40.616 -8.730 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 39.234 -5.977 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 31.392 -8.193 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.204 -0.710 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 23.479 1.620 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.228 -1.901 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 10.363 -1.318 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 29.473 -1.401 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 18.556 -3.438 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 20.940 -2.241 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 15.482 -3.259 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 16.328 -1.972 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 13.944 -3.169 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 25.016 1.530 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 11.481 -3.545 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 39.079 -8.640 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 38.543 -4.601 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 32.238 -6.906 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 11.731 -2.025 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 25.707 0.154 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 38.233 -9.927 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 39.389 -3.314 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 33.775 -6.996 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 36.695 -9.837 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 38.697 -1.938 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 29.318 -4.064 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 36.004 -8.461 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 37.160 -1.849 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 27.781 -3.975 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 30.164 -2.778 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 34.622 -5.709 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 24.861 -1.133 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 33.930 -4.333 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 27.090 -2.599 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 36.850 -7.175 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 36.314 -3.135 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 23.324 -1.043 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 32.393 -4.243 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 17.865 -2.062 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 13.253 -1.793 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 9.267 -2.401 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 41.307 -10.106 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 40.771 -6.067 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 32.083 -9.569 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 25.862 2.817 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 27.245 0.064 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 38.924 -11.303 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 40.926 -3.404 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 34.467 -8.372 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 35.849 -11.124 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 39.544 -0.652 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 30.009 -5.440 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 34.708 -9.292 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 36.469 -0.473 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 26.935 -5.261 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 22.632 0.333 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 8.724 -0.960 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 27.936 -1.312 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 22.477 -2.330 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 38.388 -7.264 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 37.005 -4.512 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 31.547 -5.530 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 31.702 -2.867 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 36.159 -5.798 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 25.552 -2.509 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 34.777 -3.046 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 9.958 -3.777 0.000 0.00 0.00 O+0 CONECT 1 21 CONECT 2 22 CONECT 3 23 CONECT 4 54 CONECT 5 55 CONECT 6 7 24 CONECT 7 6 26 CONECT 8 13 21 CONECT 9 11 25 CONECT 10 12 27 CONECT 11 9 54 CONECT 12 10 55 CONECT 13 8 56 CONECT 14 24 25 CONECT 15 28 30 CONECT 16 31 57 CONECT 17 32 58 CONECT 18 33 59 CONECT 19 21 72 CONECT 20 29 71 CONECT 21 1 8 19 CONECT 22 2 34 56 CONECT 23 3 45 73 CONECT 24 6 14 54 CONECT 25 9 14 74 CONECT 26 7 27 28 CONECT 27 10 26 54 CONECT 28 15 26 55 CONECT 29 20 35 60 CONECT 30 15 34 82 CONECT 31 16 36 75 CONECT 32 17 37 76 CONECT 33 18 38 77 CONECT 34 22 30 55 CONECT 35 29 47 61 CONECT 36 31 39 62 CONECT 37 32 40 63 CONECT 38 33 46 64 CONECT 39 36 42 65 CONECT 40 37 43 66 CONECT 41 44 45 67 CONECT 42 39 50 68 CONECT 43 40 51 69 CONECT 44 41 49 70 CONECT 45 23 41 78 CONECT 46 38 48 79 CONECT 47 35 52 80 CONECT 48 46 53 81 CONECT 49 44 73 80 CONECT 50 42 75 79 CONECT 51 43 76 81 CONECT 52 47 71 74 CONECT 53 48 77 78 CONECT 54 4 11 24 27 CONECT 55 5 12 28 34 CONECT 56 13 22 72 82 CONECT 57 16 CONECT 58 17 CONECT 59 18 CONECT 60 29 CONECT 61 35 CONECT 62 36 CONECT 63 37 CONECT 64 38 CONECT 65 39 CONECT 66 40 CONECT 67 41 CONECT 68 42 CONECT 69 43 CONECT 70 44 CONECT 71 20 52 CONECT 72 19 56 CONECT 73 23 49 CONECT 74 25 52 CONECT 75 31 50 CONECT 76 32 51 CONECT 77 33 53 CONECT 78 45 53 CONECT 79 46 50 CONECT 80 47 49 CONECT 81 48 51 CONECT 82 30 56 MASTER 0 0 0 0 0 0 0 0 82 0 184 0 END SMILES for NP0046158 (Ceposide D)CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OCC(O)C(O)C2OC2OC(C)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 INCHI for NP0046158 (Ceposide D)InChI=1S/C56H90O26/c1-21-8-13-56(72-19-21)22(2)34-30(82-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)74-52-47(35(61)29(60)20-71-52)80-49-44(70)41(67)45(23(3)73-49)78-53-48(81-51-43(69)40(66)37(63)32(17-58)76-51)46(38(64)33(18-59)77-53)79-50-42(68)39(65)36(62)31(16-57)75-50/h6,21-23,25-53,57-70H,7-20H2,1-5H3 3D Structure for NP0046158 (Ceposide D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H90O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1179.2982 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1178.57203 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{[2-({6-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-{[2-({6-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 122018-50-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OCC(O)C(O)C2OC2OC(C)C(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CO1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H90O26/c1-21-8-13-56(72-19-21)22(2)34-30(82-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)74-52-47(35(61)29(60)20-71-52)80-49-44(70)41(67)45(23(3)73-49)78-53-48(81-51-43(69)40(66)37(63)32(17-58)76-51)46(38(64)33(18-59)77-53)79-50-42(68)39(65)36(62)31(16-57)75-50/h6,21-23,25-53,57-70H,7-20H2,1-5H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZMXQNYSKYBAHKJ-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0031372 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB003439 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 14283960 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
