Showing NP-Card for Cyclacoumin (NP0083044)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 04:05:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 04:05:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0083044 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyclacoumin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyclacoumin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Cyclacoumin is found in Cyclamen coum and Cyclamen mirabile. Based on a literature review very few articles have been published on Cyclacoumin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0083044 (Cyclacoumin)
Mrv1652304292206052D
75 84 0 0 1 0 999 V2000
1.2711 -1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1795 -0.5154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4765 -0.0836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2489 -0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 -1.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4315 -1.7330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7989 -2.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0245 -2.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8005 -2.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0124 0.6046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8674 0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2226 -0.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7519 -0.9613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2429 -1.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 -1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4777 -0.9192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0587 -0.2085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4648 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2897 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7087 -0.1935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3026 -0.9117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7216 -1.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5466 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9526 -0.8968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5336 -0.1861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5550 0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2799 1.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2293 0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7775 -0.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1965 -1.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0215 -1.5925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4404 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0344 -3.0214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2094 -3.0289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7905 -2.3182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9655 -2.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5595 -3.0438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7345 -3.0513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3285 -3.7695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7475 -4.4802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5724 -4.4727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9784 -3.7545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9914 -5.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5854 -5.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3414 -5.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 -3.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3156 -2.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8034 -3.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4533 -3.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2783 -3.7247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6843 -3.0065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5093 -2.9990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9282 -3.7097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5222 -4.4279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6973 -4.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9412 -5.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7661 -5.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7532 -3.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9153 -2.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2654 -2.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6714 -1.5776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4964 -1.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9024 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4834 -0.1413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6585 -0.1487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2524 -0.8669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4275 -0.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2395 0.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8894 0.5769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8966 -1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6402 0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0032 -1.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2908 -0.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1752 0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6620 1.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 1 0 0 0
8 9 2 0 0 0 0
3 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
2 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
20 19 1 1 0 0 0
20 21 1 0 0 0 0
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21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
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24 29 1 1 0 0 0
30 29 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
30 35 1 0 0 0 0
35 36 1 1 0 0 0
37 36 1 6 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
37 42 1 0 0 0 0
41 43 1 6 0 0 0
43 44 1 0 0 0 0
40 45 1 1 0 0 0
39 46 1 6 0 0 0
38 47 1 1 0 0 0
34 48 1 6 0 0 0
33 49 1 6 0 0 0
50 49 1 1 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
50 55 1 0 0 0 0
54 56 1 1 0 0 0
56 57 1 0 0 0 0
53 58 1 6 0 0 0
52 59 1 1 0 0 0
51 60 1 6 0 0 0
61 60 1 1 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
61 66 1 0 0 0 0
66 67 1 6 0 0 0
65 68 1 1 0 0 0
64 69 1 6 0 0 0
21 70 1 1 0 0 0
17 71 1 1 0 0 0
13 72 1 1 0 0 0
72 73 1 0 0 0 0
3 73 1 1 0 0 0
12 74 1 6 0 0 0
10 75 1 6 0 0 0
M END
3D MOL for NP0083044 (Cyclacoumin)
RDKit 3D
159168 0 0 0 0 0 0 0 0999 V2000
11.4356 1.8205 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4767 2.3367 -0.0471 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6883 3.8072 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9733 4.4819 -0.9306 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8026 1.7650 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5904 0.2840 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2070 -0.0372 1.0306 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2603 -0.2789 2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0193 0.1305 1.8430 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0959 0.6172 0.4994 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1452 1.8167 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8147 1.1852 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4122 0.3444 -0.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9175 0.2179 -0.3366 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2178 -0.0799 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4691 1.6233 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0925 1.7483 -1.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3355 0.4510 -1.5349 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5381 0.1907 -0.4764 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3526 1.4787 0.4374 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1988 1.1341 1.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2740 2.0054 1.5872 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1438 2.6439 2.8078 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1885 1.7924 3.8829 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8356 1.4369 4.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9870 0.5565 5.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0015 0.5563 3.6648 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5216 0.0532 4.8761 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1858 0.9164 2.7999 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9375 -0.2383 2.6317 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6218 1.3966 1.4563 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5008 2.3966 0.9654 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1750 2.0098 -0.1654 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9430 2.9530 -1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6822 2.5371 -2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1288 2.9541 -2.1362 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9434 1.9560 -2.6131 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.3644 3.1529 -0.6484 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9110 4.3887 -0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6593 2.0588 0.1251 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2764 0.8391 -0.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2785 0.3731 -0.5929 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2892 -0.5417 -0.4446 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9360 -0.3679 -0.4368 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.1142 -3.5845 -0.8018 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2826 -4.3939 -1.8619 C 0 0 2 0 0 0 0 0 0 0 0 0
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52 53 1 0
51 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
18 60 1 0
60 61 1 6
60 62 1 0
62 63 1 0
60 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 1
67 69 1 0
69 70 1 6
69 71 1 0
71 72 1 0
72 73 1 0
10 74 1 0
74 75 1 0
2 3 1 0
3 4 2 0
75 2 1 0
72 7 1 0
74 7 1 0
69 10 1 0
67 13 1 0
64 14 1 0
47 20 1 0
58 49 1 0
34 25 1 0
43 36 1 0
1 76 1 0
1 77 1 0
1 78 1 0
5 80 1 0
5 81 1 0
6 82 1 0
6 83 1 0
8 84 1 0
8 85 1 0
11 86 1 0
11 87 1 0
12 88 1 0
12 89 1 0
13 90 1 6
15 91 1 0
15 92 1 0
15 93 1 0
16 94 1 0
16 95 1 0
17 96 1 0
17 97 1 0
18 98 1 6
20 99 1 6
22100 1 0
22101 1 0
23102 1 6
25103 1 6
27104 1 1
28105 1 0
28106 1 0
29107 1 0
30108 1 6
31109 1 0
32110 1 1
33111 1 0
34112 1 6
36113 1 6
38114 1 0
38115 1 0
39116 1 6
40117 1 0
41118 1 6
42119 1 0
43120 1 1
44121 1 0
45122 1 6
46123 1 0
47124 1 1
49125 1 1
51126 1 6
52127 1 0
52128 1 0
53129 1 0
54130 1 6
55131 1 0
56132 1 1
57133 1 0
58134 1 6
59135 1 0
61136 1 0
61137 1 0
61138 1 0
62139 1 0
62140 1 0
63141 1 0
64142 1 6
65143 1 0
65144 1 0
66145 1 0
66146 1 0
68147 1 0
68148 1 0
68149 1 0
70150 1 0
70151 1 0
70152 1 0
71153 1 0
71154 1 0
72155 1 1
73156 1 0
74157 1 1
75158 1 0
75159 1 0
3 79 1 0
M END
3D SDF for NP0083044 (Cyclacoumin)
Mrv1652304292206052D
75 84 0 0 1 0 999 V2000
1.2711 -1.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1795 -0.5154 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4765 -0.0836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2489 -0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 -1.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4315 -1.7330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7989 -2.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0245 -2.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8005 -2.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0124 0.6046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8674 0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2226 -0.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7519 -0.9613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2429 -1.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 -1.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4777 -0.9192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0587 -0.2085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4648 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2897 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7087 -0.1935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3026 -0.9117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7216 -1.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5466 -1.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9526 -0.8968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5336 -0.1861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5550 0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2799 1.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2293 0.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7775 -0.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1965 -1.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0215 -1.5925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4404 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0344 -3.0214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2094 -3.0289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7905 -2.3182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9655 -2.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5595 -3.0438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7345 -3.0513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3285 -3.7695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7475 -4.4802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5724 -4.4727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9784 -3.7545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9914 -5.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5854 -5.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3414 -5.1984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5035 -3.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3156 -2.3406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8034 -3.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4533 -3.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2783 -3.7247 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6843 -3.0065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5093 -2.9990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9282 -3.7097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5222 -4.4279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6973 -4.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9412 -5.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7661 -5.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7532 -3.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9153 -2.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2654 -2.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6714 -1.5776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4964 -1.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9024 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4834 -0.1413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6585 -0.1487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2524 -0.8669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4275 -0.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2395 0.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8894 0.5769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8966 -1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6402 0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0032 -1.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2908 -0.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1752 0.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6620 1.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 1 0 0 0
8 9 2 0 0 0 0
3 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
2 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
20 19 1 1 0 0 0
20 21 1 0 0 0 0
16 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
25 26 1 6 0 0 0
26 27 1 0 0 0 0
25 28 1 1 0 0 0
24 29 1 1 0 0 0
30 29 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
30 35 1 0 0 0 0
35 36 1 1 0 0 0
37 36 1 6 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
37 42 1 0 0 0 0
41 43 1 6 0 0 0
43 44 1 0 0 0 0
40 45 1 1 0 0 0
39 46 1 6 0 0 0
38 47 1 1 0 0 0
34 48 1 6 0 0 0
33 49 1 6 0 0 0
50 49 1 1 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
50 55 1 0 0 0 0
54 56 1 1 0 0 0
56 57 1 0 0 0 0
53 58 1 6 0 0 0
52 59 1 1 0 0 0
51 60 1 6 0 0 0
61 60 1 1 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
61 66 1 0 0 0 0
66 67 1 6 0 0 0
65 68 1 1 0 0 0
64 69 1 6 0 0 0
21 70 1 1 0 0 0
17 71 1 1 0 0 0
13 72 1 1 0 0 0
72 73 1 0 0 0 0
3 73 1 1 0 0 0
12 74 1 6 0 0 0
10 75 1 6 0 0 0
M END
> <DATABASE_ID>
NP0083044
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@]1(CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C52H84O23/c1-46(20-55)12-13-51-22-69-52(29(51)14-46)11-7-28-47(2)9-8-31(48(3,21-56)27(47)6-10-49(28,4)50(52,5)15-30(51)58)73-44-40(75-43-39(66)36(63)33(60)24(16-53)70-43)35(62)26(19-68-44)72-45-41(37(64)34(61)25(17-54)71-45)74-42-38(65)32(59)23(57)18-67-42/h20,23-45,53-54,56-66H,6-19,21-22H2,1-5H3/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,50+,51-,52+/m1/s1
> <INCHI_KEY>
CGUJOULZMVZSJL-OCDFGITBSA-N
> <FORMULA>
C52H84O23
> <MOLECULAR_WEIGHT>
1077.221
> <EXACT_MASS>
1076.540338965
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
112.78010995650693
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,4S,5R,8R,9R,10S,13R,14R,17S,18R,20S)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-20-carbaldehyde
> <ALOGPS_LOGP>
-0.44
> <JCHEM_LOGP>
-2.692871879333333
> <ALOGPS_LOGS>
-2.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.295289953025296
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.842704586308114
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536375
> <JCHEM_POLAR_SURFACE_AREA>
363.13000000000005
> <JCHEM_REFRACTIVITY>
252.58320000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.67e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,8R,9R,10S,13R,14R,17S,18R,20S)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-20-carbaldehyde
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0083044 (Cyclacoumin)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 2.373 -2.456 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.202 -0.962 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.889 -0.156 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.465 -0.889 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.507 -2.429 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.806 -3.235 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 1.491 -4.614 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.046 -4.574 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.494 -4.586 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 1.890 1.129 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 3.486 1.078 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.149 -0.401 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.270 -1.794 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.187 -3.095 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.744 -3.071 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 6.492 -1.716 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.710 -0.389 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 6.468 0.951 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.007 0.965 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.790 -0.361 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.032 -1.702 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.814 -3.028 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.354 -3.015 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 11.111 -1.674 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 10.329 -0.347 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 10.369 1.192 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 11.722 1.927 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 11.628 0.481 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 12.651 -1.660 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 13.433 -2.987 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 14.973 -2.973 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 15.755 -4.299 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 14.998 -5.640 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 13.458 -5.654 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 12.676 -4.327 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 11.136 -4.341 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 10.378 -5.682 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.838 -5.696 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 8.080 -7.036 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 8.862 -8.363 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 10.402 -8.349 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 11.160 -7.008 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 11.184 -9.676 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 10.426 -11.016 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 8.104 -9.704 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 6.540 -7.050 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 8.056 -4.369 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 12.700 -6.995 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 15.780 -6.967 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 17.320 -6.953 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 18.077 -5.612 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 19.617 -5.598 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 20.399 -6.925 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 19.641 -8.265 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 18.102 -8.279 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 20.424 -9.592 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 21.963 -9.578 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 21.939 -6.911 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 20.375 -4.258 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 17.295 -4.285 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 18.053 -2.945 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 19.593 -2.931 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 20.351 -1.590 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 19.569 -0.264 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 18.029 -0.278 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 17.271 -1.618 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 15.731 -1.632 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 17.247 1.049 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 20.327 1.077 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 7.274 -3.042 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 4.928 0.938 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 1.873 -2.726 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 0.543 -1.781 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 4.060 1.136 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 1.236 2.523 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 13 CONECT 3 2 4 10 73 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 1 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 CONECT 10 3 11 75 CONECT 11 10 12 CONECT 12 11 13 17 74 CONECT 13 12 2 14 72 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 21 CONECT 17 16 12 18 71 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 25 CONECT 21 20 16 22 70 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 29 CONECT 25 24 20 26 28 CONECT 26 25 27 CONECT 27 26 CONECT 28 25 CONECT 29 24 30 CONECT 30 29 31 35 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 49 CONECT 34 33 35 48 CONECT 35 34 30 36 CONECT 36 35 37 CONECT 37 36 38 42 CONECT 38 37 39 47 CONECT 39 38 40 46 CONECT 40 39 41 45 CONECT 41 40 42 43 CONECT 42 41 37 CONECT 43 41 44 CONECT 44 43 CONECT 45 40 CONECT 46 39 CONECT 47 38 CONECT 48 34 CONECT 49 33 50 CONECT 50 49 51 55 CONECT 51 50 52 60 CONECT 52 51 53 59 CONECT 53 52 54 58 CONECT 54 53 55 56 CONECT 55 54 50 CONECT 56 54 57 CONECT 57 56 CONECT 58 53 CONECT 59 52 CONECT 60 51 61 CONECT 61 60 62 66 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 69 CONECT 65 64 66 68 CONECT 66 65 61 67 CONECT 67 66 CONECT 68 65 CONECT 69 64 CONECT 70 21 CONECT 71 17 CONECT 72 13 73 CONECT 73 72 3 CONECT 74 12 CONECT 75 10 MASTER 0 0 0 0 0 0 0 0 75 0 168 0 END SMILES for NP0083044 (Cyclacoumin)C[C@@]1(CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1)C=O INCHI for NP0083044 (Cyclacoumin)InChI=1S/C52H84O23/c1-46(20-55)12-13-51-22-69-52(29(51)14-46)11-7-28-47(2)9-8-31(48(3,21-56)27(47)6-10-49(28,4)50(52,5)15-30(51)58)73-44-40(75-43-39(66)36(63)33(60)24(16-53)70-43)35(62)26(19-68-44)72-45-41(37(64)34(61)25(17-54)71-45)74-42-38(65)32(59)23(57)18-67-42/h20,23-45,53-54,56-66H,6-19,21-22H2,1-5H3/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,50+,51-,52+/m1/s1 3D Structure for NP0083044 (Cyclacoumin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C52H84O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1077.2210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1076.54034 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2R,4S,5R,8R,9R,10S,13R,14R,17S,18R,20S)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-20-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2R,4S,5R,8R,9R,10S,13R,14R,17S,18R,20S)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20-pentamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-20-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@]1(CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1)C=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C52H84O23/c1-46(20-55)12-13-51-22-69-52(29(51)14-46)11-7-28-47(2)9-8-31(48(3,21-56)27(47)6-10-49(28,4)50(52,5)15-30(51)58)73-44-40(75-43-39(66)36(63)33(60)24(16-53)70-43)35(62)26(19-68-44)72-45-41(37(64)34(61)25(17-54)71-45)74-42-38(65)32(59)23(57)18-67-42/h20,23-45,53-54,56-66H,6-19,21-22H2,1-5H3/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,50+,51-,52+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CGUJOULZMVZSJL-OCDFGITBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00050044 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 102069223 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
