Showing NP-Card for Dehydrotomatine (NP0047354)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 20:38:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 20:38:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0047354 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Dehydrotomatine | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Dehydrotomatine 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. Dehydrotomatine is a very strong basic compound (based on its pKa). Outside of the human body, dehydrotomatine has been detected, but not quantified in, garden tomato. This could make dehydrotomatine a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0047354 (Dehydrotomatine)
Mrv0541 05061306172D
72 81 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
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
3.8594 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9275 5.7406 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
12.2075 1.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4261 1.9585 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
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
18.8794 2.6478 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
15.2978 5.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8723 0.6758 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
6.2843 -1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5091 3.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1214 4.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3256 1.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4916 4.2182 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
17.6855 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0383 3.5289 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
13.4014 0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9553 2.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1317 2.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2322 2.7437 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
15.2147 3.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6784 1.4610 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
4.6734 -0.5142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1039 5.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0661 -0.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3839 1.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7030 2.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9625 4.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5747 5.6447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1492 1.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3153 4.1702 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
17.8193 4.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7712 3.1501 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
17.6025 2.0065 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
14.8444 4.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0486 0.7238 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
13.8548 1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4086 2.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7614 2.8875 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
6 5 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 7 1 0 0 0 0
20 1 1 0 0 0 0
20 7 1 0 0 0 0
20 15 1 0 0 0 0
21 2 1 0 0 0 0
22 5 2 0 0 0 0
22 13 1 0 0 0 0
23 8 1 0 0 0 0
23 13 1 0 0 0 0
24 6 1 0 0 0 0
25 9 1 0 0 0 0
25 24 1 0 0 0 0
26 14 1 0 0 0 0
26 24 1 0 0 0 0
27 19 1 0 0 0 0
28 14 1 0 0 0 0
29 16 1 0 0 0 0
30 17 1 0 0 0 0
31 18 1 0 0 0 0
32 21 1 0 0 0 0
32 28 1 0 0 0 0
33 27 1 0 0 0 0
34 29 1 0 0 0 0
35 30 1 0 0 0 0
36 34 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
41 31 1 0 0 0 0
41 37 1 0 0 0 0
42 35 1 0 0 0 0
43 42 1 0 0 0 0
44 38 1 0 0 0 0
45 40 1 0 0 0 0
46 39 1 0 0 0 0
47 43 1 0 0 0 0
48 3 1 0 0 0 0
48 10 1 0 0 0 0
48 22 1 0 0 0 0
48 25 1 0 0 0 0
49 4 1 0 0 0 0
49 11 1 0 0 0 0
49 26 1 0 0 0 0
49 32 1 0 0 0 0
50 12 1 0 0 0 0
50 21 1 0 0 0 0
51 15 1 0 0 0 0
51 50 1 0 0 0 0
52 16 1 0 0 0 0
53 17 1 0 0 0 0
54 18 1 0 0 0 0
55 27 1 0 0 0 0
56 33 1 0 0 0 0
57 34 1 0 0 0 0
58 35 1 0 0 0 0
59 36 1 0 0 0 0
60 37 1 0 0 0 0
61 38 1 0 0 0 0
62 39 1 0 0 0 0
63 40 1 0 0 0 0
64 19 1 0 0 0 0
64 44 1 0 0 0 0
65 23 1 0 0 0 0
65 45 1 0 0 0 0
66 29 1 0 0 0 0
66 46 1 0 0 0 0
67 30 1 0 0 0 0
67 47 1 0 0 0 0
68 31 1 0 0 0 0
68 45 1 0 0 0 0
69 41 1 0 0 0 0
69 47 1 0 0 0 0
70 42 1 0 0 0 0
70 44 1 0 0 0 0
71 43 1 0 0 0 0
71 46 1 0 0 0 0
72 28 1 0 0 0 0
72 50 1 0 0 0 0
M END
3D SDF for NP0047354 (Dehydrotomatine)
Mrv0541 05061306172D
72 81 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
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
3.8594 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9275 5.7406 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
12.2075 1.6048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4261 1.9585 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
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
18.8794 2.6478 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
15.2978 5.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8723 0.6758 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
6.2843 -1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5091 3.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1214 4.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3256 1.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4916 4.2182 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
17.6855 3.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0383 3.5289 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
13.4014 0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9553 2.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1317 2.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2322 2.7437 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
15.2147 3.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6784 1.4610 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
4.6734 -0.5142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1039 5.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0661 -0.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3839 1.6528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7030 2.5999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9625 4.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5747 5.6447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1492 1.3172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3153 4.1702 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
17.8193 4.2471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7712 3.1501 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
17.6025 2.0065 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
14.8444 4.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0486 0.7238 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
13.8548 1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4086 2.7916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7614 2.8875 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
6 5 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 7 1 0 0 0 0
20 1 1 0 0 0 0
20 7 1 0 0 0 0
20 15 1 0 0 0 0
21 2 1 0 0 0 0
22 5 2 0 0 0 0
22 13 1 0 0 0 0
23 8 1 0 0 0 0
23 13 1 0 0 0 0
24 6 1 0 0 0 0
25 9 1 0 0 0 0
25 24 1 0 0 0 0
26 14 1 0 0 0 0
26 24 1 0 0 0 0
27 19 1 0 0 0 0
28 14 1 0 0 0 0
29 16 1 0 0 0 0
30 17 1 0 0 0 0
31 18 1 0 0 0 0
32 21 1 0 0 0 0
32 28 1 0 0 0 0
33 27 1 0 0 0 0
34 29 1 0 0 0 0
35 30 1 0 0 0 0
36 34 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
41 31 1 0 0 0 0
41 37 1 0 0 0 0
42 35 1 0 0 0 0
43 42 1 0 0 0 0
44 38 1 0 0 0 0
45 40 1 0 0 0 0
46 39 1 0 0 0 0
47 43 1 0 0 0 0
48 3 1 0 0 0 0
48 10 1 0 0 0 0
48 22 1 0 0 0 0
48 25 1 0 0 0 0
49 4 1 0 0 0 0
49 11 1 0 0 0 0
49 26 1 0 0 0 0
49 32 1 0 0 0 0
50 12 1 0 0 0 0
50 21 1 0 0 0 0
51 15 1 0 0 0 0
51 50 1 0 0 0 0
52 16 1 0 0 0 0
53 17 1 0 0 0 0
54 18 1 0 0 0 0
55 27 1 0 0 0 0
56 33 1 0 0 0 0
57 34 1 0 0 0 0
58 35 1 0 0 0 0
59 36 1 0 0 0 0
60 37 1 0 0 0 0
61 38 1 0 0 0 0
62 39 1 0 0 0 0
63 40 1 0 0 0 0
64 19 1 0 0 0 0
64 44 1 0 0 0 0
65 23 1 0 0 0 0
65 45 1 0 0 0 0
66 29 1 0 0 0 0
66 46 1 0 0 0 0
67 30 1 0 0 0 0
67 47 1 0 0 0 0
68 31 1 0 0 0 0
68 45 1 0 0 0 0
69 41 1 0 0 0 0
69 47 1 0 0 0 0
70 42 1 0 0 0 0
70 44 1 0 0 0 0
71 43 1 0 0 0 0
71 46 1 0 0 0 0
72 28 1 0 0 0 0
72 50 1 0 0 0 0
M END
> <DATABASE_ID>
NP0047354
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1
> <INCHI_IDENTIFIER>
InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3
> <INCHI_KEY>
BYMOGFTUZUEFHY-UHFFFAOYSA-N
> <FORMULA>
C50H81NO21
> <MOLECULAR_WEIGHT>
1032.1722
> <EXACT_MASS>
1031.530108659
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
109.93411280168706
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.09
> <JCHEM_LOGP>
-1.8431300933333326
> <ALOGPS_LOGS>
-2.75
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.226076895259729
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.779276536240427
> <JCHEM_PKA_STRONGEST_BASIC>
9.539133023598703
> <JCHEM_POLAR_SURFACE_AREA>
337.86000000000007
> <JCHEM_REFRACTIVITY>
245.6375000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0047354 (Dehydrotomatine)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 17.174 -0.685 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 12.422 -0.497 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 17.710 -4.724 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 16.173 -4.635 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.772 -3.342 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 20.249 -0.864 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 15.637 -0.596 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 18.711 -0.775 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 14.099 -0.506 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 8.291 -3.592 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 20.094 -3.527 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 12.849 -4.252 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 7.204 -0.710 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 27.865 10.716 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 30.319 -0.115 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 22.787 2.996 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 34.395 3.656 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.228 -1.901 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 10.363 -1.318 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 18.556 -3.438 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 20.940 -2.241 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 15.482 -3.259 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 16.328 -1.972 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 13.944 -3.169 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 35.242 4.943 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.481 -3.545 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 28.556 9.339 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 29.628 1.261 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 23.479 1.620 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 11.731 -2.025 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 34.550 6.319 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 30.093 9.250 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 30.474 2.548 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 30.784 7.874 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 25.707 0.154 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 33.013 6.408 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 29.938 6.587 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 24.861 -1.133 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 25.016 1.530 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 29.783 3.924 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 28.246 4.014 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 32.167 5.122 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 23.324 -1.043 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 28.401 6.677 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 27.400 2.727 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 17.865 -2.062 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 13.253 -1.793 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 9.267 -2.401 0.000 0.00 0.00 C+0 HETATM 51 N UNK 0 8.724 -0.960 0.000 0.00 0.00 N+0 HETATM 52 O UNK 0 26.327 10.805 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 31.857 -0.204 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 21.250 3.085 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 36.779 4.853 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 35.397 7.605 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 30.939 10.537 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 32.012 2.459 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 32.322 7.784 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 27.245 0.064 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 33.263 7.928 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 31.306 5.880 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 25.552 -2.509 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 32.858 3.745 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 22.477 -2.330 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 27.710 8.053 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 28.091 1.351 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 22.632 0.333 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 25.862 2.817 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 30.629 5.211 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 27.555 5.390 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 9.958 -3.777 0.000 0.00 0.00 O+0 CONECT 1 20 CONECT 2 21 CONECT 3 48 CONECT 4 49 CONECT 5 6 22 CONECT 6 5 24 CONECT 7 12 20 CONECT 8 10 23 CONECT 9 11 25 CONECT 10 8 48 CONECT 11 9 49 CONECT 12 7 50 CONECT 13 22 23 CONECT 14 26 28 CONECT 15 20 51 CONECT 16 29 52 CONECT 17 30 53 CONECT 18 31 54 CONECT 19 27 64 CONECT 20 1 7 15 CONECT 21 2 32 50 CONECT 22 5 13 48 CONECT 23 8 13 65 CONECT 24 6 25 26 CONECT 25 9 24 48 CONECT 26 14 24 49 CONECT 27 19 33 55 CONECT 28 14 32 72 CONECT 29 16 34 66 CONECT 30 17 35 67 CONECT 31 18 41 68 CONECT 32 21 28 49 CONECT 33 27 38 56 CONECT 34 29 36 57 CONECT 35 30 42 58 CONECT 36 34 39 59 CONECT 37 40 41 60 CONECT 38 33 44 61 CONECT 39 36 46 62 CONECT 40 37 45 63 CONECT 41 31 37 69 CONECT 42 35 43 70 CONECT 43 42 47 71 CONECT 44 38 64 70 CONECT 45 40 65 68 CONECT 46 39 66 71 CONECT 47 43 67 69 CONECT 48 3 10 22 25 CONECT 49 4 11 26 32 CONECT 50 12 21 51 72 CONECT 51 15 50 CONECT 52 16 CONECT 53 17 CONECT 54 18 CONECT 55 27 CONECT 56 33 CONECT 57 34 CONECT 58 35 CONECT 59 36 CONECT 60 37 CONECT 61 38 CONECT 62 39 CONECT 63 40 CONECT 64 19 44 CONECT 65 23 45 CONECT 66 29 46 CONECT 67 30 47 CONECT 68 31 45 CONECT 69 41 47 CONECT 70 42 44 CONECT 71 43 46 CONECT 72 28 50 MASTER 0 0 0 0 0 0 0 0 72 0 162 0 END SMILES for NP0047354 (Dehydrotomatine)CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 INCHI for NP0047354 (Dehydrotomatine)InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3 3D Structure for NP0047354 (Dehydrotomatine) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C50H81NO21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1032.1722 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1031.53011 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-eneoxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 157604-98-3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3OC3OC(CO)C(O)C(O)C3O)C(O)C2O)OC11CCC(C)CN1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H81NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h5,20-21,23-47,51-63H,6-19H2,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BYMOGFTUZUEFHY-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 | HMDB0032002 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB008697 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131751243 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 143063 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
