Showing NP-Card for Trigofoenoside C (NP0049425)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 21:12:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 21:12:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0049425 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trigofoenoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trigofoenoside C 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. Trigofoenoside C is an extremely weak basic (essentially neutral) compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0049425 (Trigofoenoside C)
Mrv0541 02241210522D
74 82 0 0 0 0 999 V2000
1.3805 3.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7217 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7217 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 0.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4227 2.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0805 1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 -0.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 -0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 -0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1581 -0.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 -1.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7919 -2.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 -2.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6984 -2.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 1.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7905 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5415 0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2965 1.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0625 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 -4.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0625 -4.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 1.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 2.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9087 2.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6637 1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0023 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8153 3.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7380 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7257 4.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3314 4.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2532 5.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8617 5.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3012 2.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2903 3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8987 3.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8864 4.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4961 4.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5221 3.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 2.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9337 3.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1594 -3.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -2.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1594 -2.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8432 -2.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 -2.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2917 -2.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -2.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 -2.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7234 -3.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5354 -3.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9187 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 -3.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7672 -4.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 -4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5354 -4.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9187 -4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 -4.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -4.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2917 -4.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5221 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5354 -5.6065 0.0000 O 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
2 33 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 59 1 0 0 0 0
22 23 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
27 28 1 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 71 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 38 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
36 50 1 0 0 0 0
39 40 1 0 0 0 0
39 45 1 0 0 0 0
39 51 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 47 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 49 1 0 0 0 0
47 48 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 59 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 72 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
61 66 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 68 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 74 1 0 0 0 0
68 69 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
M END
3D SDF for NP0049425 (Trigofoenoside C)
Mrv0541 02241210522D
74 82 0 0 0 0 999 V2000
1.3805 3.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7217 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 2.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7217 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 0.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 2.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4227 2.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0805 1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3967 -0.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 -0.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 -0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6549 -0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 -0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1581 -0.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 -1.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7919 -2.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 -2.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6984 -2.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 1.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7905 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5415 0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2965 1.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0625 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 -4.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0625 -4.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 1.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5412 2.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 2.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9087 2.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6637 1.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0023 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8153 3.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7380 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7257 4.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3314 4.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2532 5.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8617 5.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3012 2.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2903 3.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8987 3.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8864 4.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4961 4.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5221 3.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 2.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9337 3.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1594 -3.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -2.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1594 -2.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8432 -2.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4723 -2.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2917 -2.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -2.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 -2.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7234 -3.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5354 -3.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9187 -3.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 -3.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7672 -4.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 -4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5354 -4.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9187 -4.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 -4.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -4.9638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2917 -4.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6999 -3.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5221 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5354 -5.6065 0.0000 O 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
2 33 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 59 1 0 0 0 0
22 23 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
27 28 1 0 0 0 0
29 30 1 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 71 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 38 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
36 50 1 0 0 0 0
39 40 1 0 0 0 0
39 45 1 0 0 0 0
39 51 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 47 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 49 1 0 0 0 0
47 48 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 59 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 72 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
61 66 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 68 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 74 1 0 0 0 0
68 69 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
M END
> <DATABASE_ID>
NP0049425
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C51H86O23/c1-19(18-66-45-39(61)38(60)35(57)30(16-52)70-45)9-12-51(65)20(2)32-29(74-51)14-26-24-8-7-23-13-28(27(54)15-50(23,6)25(24)10-11-49(26,32)5)69-48-44(73-47-41(63)37(59)34(56)22(4)68-47)42(64)43(31(17-53)71-48)72-46-40(62)36(58)33(55)21(3)67-46/h19-48,52-65H,7-18H2,1-6H3
> <INCHI_KEY>
RLHJEIAJHAUXFM-UHFFFAOYSA-N
> <FORMULA>
C51H86O23
> <MOLECULAR_WEIGHT>
1067.2147
> <EXACT_MASS>
1066.555989058
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
113.01710878963041
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(6-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.81
> <JCHEM_LOGP>
-1.8932448933333326
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.957787917607092
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.505555163262311
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505485365176
> <JCHEM_POLAR_SURFACE_AREA>
366.29
> <JCHEM_REFRACTIVITY>
250.8533000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.42e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(6-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0049425 (Trigofoenoside C)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 2.577 7.115 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 3.214 5.585 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.191 4.309 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.214 3.027 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.191 1.625 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.661 2.395 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.661 5.585 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.789 3.923 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.741 4.434 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.017 3.672 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.145 2.137 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.741 1.372 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.741 -0.290 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.145 -0.927 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.680 -0.157 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.956 -1.180 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.485 -0.416 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -7.762 -1.308 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -7.125 -2.989 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.848 -2.989 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -5.212 -4.137 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.807 -4.137 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -3.170 -5.288 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.191 3.160 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.680 1.497 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.209 1.884 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.611 1.244 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -8.020 2.009 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -9.450 -6.580 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -10.215 -7.861 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -9.450 -9.266 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 4.744 3.539 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 4.744 5.199 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.406 4.946 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 7.296 4.050 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.706 3.286 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 9.338 1.884 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 5.255 6.728 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 10.711 6.470 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 10.688 7.746 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 11.819 8.401 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 11.673 9.675 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 12.809 10.465 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 11.762 4.447 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 11.742 5.721 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 12.878 6.506 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 12.855 7.782 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 13.993 8.440 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 14.041 5.762 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 9.721 4.687 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 9.210 6.091 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -7.764 -6.437 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -7.125 -5.288 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -7.764 -4.137 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -9.041 -4.137 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -10.215 -5.304 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -11.745 -5.178 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -12.506 -3.902 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -5.848 -5.288 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -5.084 -6.437 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -4.014 -7.148 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -2.866 -6.511 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -1.715 -7.148 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.572 -6.511 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -5.165 -9.064 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.014 -8.424 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.866 -9.064 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.715 -8.424 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.572 -9.064 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -12.506 -9.266 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -11.745 -7.861 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -12.506 -6.580 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -14.041 -6.580 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -2.866 -10.465 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 33 CONECT 3 2 4 8 CONECT 4 3 5 32 CONECT 5 4 6 CONECT 6 5 8 12 CONECT 7 8 CONECT 8 3 6 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 25 CONECT 12 6 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 25 CONECT 16 15 17 CONECT 17 16 18 27 CONECT 18 17 19 CONECT 19 18 20 54 CONECT 20 19 21 CONECT 21 20 22 59 CONECT 22 21 23 CONECT 23 22 CONECT 24 25 CONECT 25 11 15 24 26 CONECT 26 25 27 CONECT 27 17 26 28 CONECT 28 27 CONECT 29 30 56 CONECT 30 29 31 71 CONECT 31 30 CONECT 32 4 33 CONECT 33 2 32 34 38 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 50 CONECT 37 36 CONECT 38 33 CONECT 39 40 45 51 CONECT 40 39 41 CONECT 41 40 42 47 CONECT 42 41 43 CONECT 43 42 CONECT 44 45 CONECT 45 39 44 46 CONECT 46 45 47 49 CONECT 47 41 46 48 CONECT 48 47 CONECT 49 46 CONECT 50 36 51 CONECT 51 39 50 CONECT 52 53 CONECT 53 52 54 59 CONECT 54 19 53 55 CONECT 55 54 56 CONECT 56 29 55 57 CONECT 57 56 58 72 CONECT 58 57 CONECT 59 21 53 60 CONECT 60 59 61 CONECT 61 60 62 66 CONECT 62 61 63 CONECT 63 62 64 68 CONECT 64 63 CONECT 65 66 CONECT 66 61 65 67 CONECT 67 66 68 74 CONECT 68 63 67 69 CONECT 69 68 CONECT 70 71 CONECT 71 30 70 72 CONECT 72 57 71 73 CONECT 73 72 CONECT 74 67 MASTER 0 0 0 0 0 0 0 0 74 0 164 0 END SMILES for NP0049425 (Trigofoenoside C)CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O INCHI for NP0049425 (Trigofoenoside C)InChI=1S/C51H86O23/c1-19(18-66-45-39(61)38(60)35(57)30(16-52)70-45)9-12-51(65)20(2)32-29(74-51)14-26-24-8-7-23-13-28(27(54)15-50(23,6)25(24)10-11-49(26,32)5)69-48-44(73-47-41(63)37(59)34(56)22(4)68-47)42(64)43(31(17-53)71-48)72-46-40(62)36(58)33(55)21(3)67-46/h19-48,52-65H,7-18H2,1-6H3 3D Structure for NP0049425 (Trigofoenoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H86O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1067.2147 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1066.55599 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(6-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(6-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 99753-12-5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H86O23/c1-19(18-66-45-39(61)38(60)35(57)30(16-52)70-45)9-12-51(65)20(2)32-29(74-51)14-26-24-8-7-23-13-28(27(54)15-50(23,6)25(24)10-11-49(26,32)5)69-48-44(73-47-41(63)37(59)34(56)22(4)68-47)42(64)43(31(17-53)71-48)72-46-40(62)36(58)33(55)21(3)67-46/h19-48,52-65H,7-18H2,1-6H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RLHJEIAJHAUXFM-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB019091 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
