Showing NP-Card for 7,8,18,28,29,35,55,56,57,58-decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione (NP0270148)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-08 15:53:06 UTC | |||||||||||||||
| Updated at | 2022-09-08 15:53:06 UTC | |||||||||||||||
| NP-MRD ID | NP0270148 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | 7,8,18,28,29,35,55,56,57,58-decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione | |||||||||||||||
| Description | 7,8,18,28,29,35,55,56,57,58-Decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]Octapentacont-44-ene-2,16,20-trione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 7,8,18,28,29,35,55,56,57,58-decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione is found in Actinostemma tenerum. Based on a literature review very few articles have been published on 7,8,18,28,29,35,55,56,57,58-decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]Octapentacont-44-ene-2,16,20-trione. | |||||||||||||||
| Structure |  MOL for NP0270148 (7,8,18,28,29,35,55,56,57,58-decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione)
Mrv1652309082217532D
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M END
3D MOL for NP0270148 (7,8,18,28,29,35,55,56,57,58-decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione)
RDKit 3D
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-7.5769 -3.5430 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3659 -4.3805 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3294 -5.4060 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5630 -4.3439 0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1416 -2.1365 2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1725 -2.1407 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5659 -0.3818 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4376 0.2515 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3666 -1.1995 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5657 1.3655 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9892 3.7251 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1078 3.3087 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2682 3.3718 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0129 5.4502 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7786 4.8025 0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5619 6.4148 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3091 6.8255 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4715 9.7876 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9430 8.6084 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1034 8.9156 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2660 8.7249 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 7.7769 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0094 6.2146 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0522 5.4179 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6630 5.7789 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6398 7.0498 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9736 5.2857 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7360 4.2539 -2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9670 3.5545 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1638 2.5214 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8213 2.2801 1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4455 0.9477 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9021 -5.4899 -0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9715 -5.2190 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4531 -6.4223 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 -5.6647 -2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1714 -3.9443 -3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 -3.9361 -3.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6638 -5.9475 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9824 -5.0483 -3.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 -3.3846 -2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4081 -2.7115 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9240 -3.8831 -3.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1668 -5.9491 -2.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2559 -6.5717 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 -6.6347 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1271 -5.4659 -2.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1270 -5.7962 -1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4980 -4.4905 -2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9190 -2.7353 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2168 -2.4107 -2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3045 -1.3673 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3514 -0.7153 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 6
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
20 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 1
29 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
38 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
49 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
57 59 1 6
57 60 1 0
60 61 1 0
61 62 2 0
61 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
52 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
34 73 1 0
73 74 1 1
73 75 1 0
75 76 1 0
73 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 6
80 82 1 0
82 83 1 6
82 84 1 0
84 85 1 0
64 2 1 0
67 4 1 0
13 6 1 0
24 17 1 0
82 25 1 0
85 17 1 0
80 28 1 0
77 29 1 0
45 36 1 0
71 47 1 0
1 86 1 0
1 87 1 0
1 88 1 0
2 89 1 6
4 90 1 6
6 91 1 6
7 92 1 6
8 93 1 0
9 94 1 6
10 95 1 0
11 96 1 0
11 97 1 0
13 98 1 1
18 99 1 0
18100 1 0
19101 1 0
19102 1 0
21103 1 0
21104 1 0
21105 1 0
22106 1 0
22107 1 0
22108 1 0
23109 1 0
23110 1 0
24111 1 6
26112 1 0
27113 1 0
27114 1 0
28115 1 1
30116 1 0
30117 1 0
30118 1 0
31119 1 0
31120 1 0
32121 1 1
33122 1 0
34123 1 6
36124 1 6
38125 1 6
39126 1 0
39127 1 0
40128 1 0
41129 1 1
42130 1 0
43131 1 6
44132 1 0
45133 1 1
47134 1 1
49135 1 6
50136 1 0
50137 1 0
51138 1 0
52139 1 1
56140 1 0
56141 1 0
58142 1 0
58143 1 0
58144 1 0
59145 1 0
60146 1 0
60147 1 0
64148 1 1
65149 1 6
66150 1 0
67151 1 1
68152 1 0
69153 1 1
70154 1 0
71155 1 1
72156 1 0
74157 1 0
74158 1 0
74159 1 0
75160 1 0
75161 1 0
76162 1 0
77163 1 6
78164 1 0
78165 1 0
79166 1 0
79167 1 0
81168 1 0
81169 1 0
81170 1 0
83171 1 0
83172 1 0
83173 1 0
84174 1 0
84175 1 0
85176 1 0
85177 1 0
M END
3D SDF for NP0270148 (7,8,18,28,29,35,55,56,57,58-decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione)
Mrv1652309082217532D
85 94 0 0 0 0 999 V2000
15.6777 4.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5018 4.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8544 3.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6878 3.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8674 2.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8908 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8219 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4995 0.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2459 1.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3147 1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0612 2.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6372 2.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7060 3.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6250 0.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2340 -0.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8683 -0.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5435 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3620 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6821 -0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1836 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5559 1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9400 1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3651 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0450 -0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2104 -0.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8295 0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0063 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5407 -0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6999 -0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2050 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3920 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5682 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2824 1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0015 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3127 0.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8570 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3236 0.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5118 0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9784 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1666 0.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2336 1.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4218 1.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7670 2.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4888 3.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5788 2.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5360 3.0968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7327 3.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5712 3.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0409 4.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8604 4.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1880 3.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7386 5.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4153 5.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1788 6.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8418 7.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9910 6.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8474 6.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2636 7.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3858 7.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7122 6.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5459 6.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8769 7.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2957 5.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9204 5.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7609 5.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2434 5.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1428 4.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9667 4.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8860 5.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5364 6.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3728 4.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5525 4.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3576 -0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5541 -0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3809 -1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6784 -1.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1886 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5232 -1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3487 -1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9022 -0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2323 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7884 -1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6468 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3035 -1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1412 -1.6555 0.0000 C 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 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
10 12 1 0 0 0 0
6 12 1 0 0 0 0
12 13 1 0 0 0 0
7 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 0 0 0 0
17 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 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
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
38 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
36 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
49 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
57 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
2 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
4 67 1 0 0 0 0
67 68 1 0 0 0 0
52 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
47 71 1 0 0 0 0
71 72 1 0 0 0 0
34 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
73 77 1 0 0 0 0
29 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
28 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
25 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
17 85 1 0 0 0 0
M END
> <DATABASE_ID>
NP0270148
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1OC2OC3C(O)C(O)COC3OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(OC(=O)CC(C)(O)CC(=O)OC1C(O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4
> <INCHI_IDENTIFIER>
InChI=1S/C59H92O26/c1-25-43-39(70)41(72)48(77-25)82-45-36(67)29(64)23-76-50(45)85-52(74)59-15-13-53(2,3)17-27(59)26-9-10-33-55(5)18-28(63)47(56(6,24-62)32(55)11-12-58(33,8)57(26,7)14-16-59)84-51-46(38(69)37(68)30(21-60)78-51)83-49-42(73)40(71)44(31(22-61)79-49)81-35(66)20-54(4,75)19-34(65)80-43/h9,25,27-33,36-51,60-64,67-73,75H,10-24H2,1-8H3
> <INCHI_KEY>
PKQUIXNXAZCRCG-UHFFFAOYSA-N
> <FORMULA>
C59H92O26
> <MOLECULAR_WEIGHT>
1217.359
> <EXACT_MASS>
1216.587683082
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
126.24522746229252
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7,8,18,28,29,35,55,56,57,58-decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2^{11,14}.2^{22,25}.1^{34,38}.0^{1,46}.0^{4,9}.0^{27,32}.0^{37,42}.0^{45,53}]octapentacont-44-ene-2,16,20-trione
> <JCHEM_LOGP>
-1.0834704436666645
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.305617097460505
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.849443565823158
> <JCHEM_PKA_STRONGEST_BASIC>
-3.526897609215637
> <JCHEM_POLAR_SURFACE_AREA>
406.50000000000006
> <JCHEM_REFRACTIVITY>
286.0789000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
7,8,18,28,29,35,55,56,57,58-decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2^{11,14}.2^{22,25}.1^{34,38}.0^{1,46}.0^{4,9}.0^{27,32}.0^{37,42}.0^{45,53}]octapentacont-44-ene-2,16,20-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0270148 (7,8,18,28,29,35,55,56,57,58-decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione)PDB for NP0270148 (7,8,18,28,29,35,55,56,57,58-decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione)HEADER PROTEIN 08-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 08-SEP-22 0 HETATM 1 C UNK 0 29.265 8.693 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 30.803 8.623 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 31.461 7.197 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 33.017 6.997 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 33.352 5.417 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 33.396 3.846 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 33.268 2.311 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 34.532 1.433 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 35.926 2.089 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 36.054 3.623 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 37.447 4.279 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 34.789 4.502 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 34.918 6.037 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 32.900 0.719 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 32.170 -0.709 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 33.354 -1.694 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 30.881 -1.701 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 32.409 -1.508 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 33.007 -0.089 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 32.076 1.138 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 32.771 2.512 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 31.621 2.609 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 30.548 0.946 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 29.951 -0.474 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 28.393 -0.558 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 27.682 0.818 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 26.145 0.907 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 25.276 -0.403 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 23.707 -0.207 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 24.649 1.011 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 23.132 1.244 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 21.594 1.437 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 21.060 2.882 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 20.536 0.275 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 19.250 1.315 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 18.400 2.692 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 17.404 1.518 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 15.889 1.793 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 14.893 0.618 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 13.378 0.893 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 15.369 3.242 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 13.854 3.517 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 16.365 4.417 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 15.846 5.867 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 17.880 4.142 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 17.801 5.781 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 18.168 7.355 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 19.733 7.219 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 20.610 8.508 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 22.139 8.331 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 22.751 6.918 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 20.045 9.978 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 21.309 11.030 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 22.734 11.798 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 22.105 13.203 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 24.250 12.347 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 25.849 12.581 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 26.625 13.911 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 24.987 13.858 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 27.463 12.451 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 29.019 11.987 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 29.637 13.397 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 30.419 11.156 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 31.585 9.977 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 33.154 9.752 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 34.054 11.002 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 33.867 8.328 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 35.405 8.248 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 18.454 10.050 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 17.801 11.445 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 17.496 8.792 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 15.965 8.956 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 21.201 -1.177 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 19.701 -1.527 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 21.244 -2.717 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 19.933 -3.524 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 22.752 -1.447 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 23.377 -2.876 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 24.918 -3.064 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 25.951 -1.837 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 26.567 -3.249 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 27.605 -1.916 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 27.341 -3.433 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 28.567 -3.194 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 30.130 -3.090 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 64 CONECT 3 2 4 CONECT 4 3 5 67 CONECT 5 4 6 CONECT 6 5 7 12 CONECT 7 6 8 14 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 6 13 CONECT 13 12 CONECT 14 7 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 24 85 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 22 23 CONECT 21 20 CONECT 22 20 CONECT 23 20 24 CONECT 24 23 17 25 CONECT 25 24 26 82 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 80 CONECT 29 28 30 31 77 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 73 CONECT 35 34 36 CONECT 36 35 37 45 CONECT 37 36 38 CONECT 38 37 39 41 CONECT 39 38 40 CONECT 40 39 CONECT 41 38 42 43 CONECT 42 41 CONECT 43 41 44 45 CONECT 44 43 CONECT 45 43 36 46 CONECT 46 45 47 CONECT 47 46 48 71 CONECT 48 47 49 CONECT 49 48 50 52 CONECT 50 49 51 CONECT 51 50 CONECT 52 49 53 69 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 59 60 CONECT 58 57 CONECT 59 57 CONECT 60 57 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 2 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 4 68 CONECT 68 67 CONECT 69 52 70 71 CONECT 70 69 CONECT 71 69 47 72 CONECT 72 71 CONECT 73 34 74 75 77 CONECT 74 73 CONECT 75 73 76 CONECT 76 75 CONECT 77 73 29 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 28 81 82 CONECT 81 80 CONECT 82 80 25 83 84 CONECT 83 82 CONECT 84 82 85 CONECT 85 84 17 MASTER 0 0 0 0 0 0 0 0 85 0 188 0 END 3D PDB for NP0270148 (7,8,18,28,29,35,55,56,57,58-decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione)SMILES for NP0270148 (7,8,18,28,29,35,55,56,57,58-decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione)CC1OC2OC3C(O)C(O)COC3OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(OC(=O)CC(C)(O)CC(=O)OC1C(O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4 INCHI for NP0270148 (7,8,18,28,29,35,55,56,57,58-decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione)InChI=1S/C59H92O26/c1-25-43-39(70)41(72)48(77-25)82-45-36(67)29(64)23-76-50(45)85-52(74)59-15-13-53(2,3)17-27(59)26-9-10-33-55(5)18-28(63)47(56(6,24-62)32(55)11-12-58(33,8)57(26,7)14-16-59)84-51-46(38(69)37(68)30(21-60)78-51)83-49-42(73)40(71)44(31(22-61)79-49)81-35(66)20-54(4,75)19-34(65)80-43/h9,25,27-33,36-51,60-64,67-73,75H,10-24H2,1-8H3 Structure for NP0270148 (7,8,18,28,29,35,55,56,57,58-decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione)
3D Structure for NP0270148 (7,8,18,28,29,35,55,56,57,58-decahydroxy-23,30,54-tris(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C59H92O26 | |||||||||||||||
| Average Mass | 1217.3590 Da | |||||||||||||||
| Monoisotopic Mass | 1216.58768 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CC1OC2OC3C(O)C(O)COC3OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(OC(=O)CC(C)(O)CC(=O)OC1C(O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4 | |||||||||||||||
| InChI Identifier | InChI=1S/C59H92O26/c1-25-43-39(70)41(72)48(77-25)82-45-36(67)29(64)23-76-50(45)85-52(74)59-15-13-53(2,3)17-27(59)26-9-10-33-55(5)18-28(63)47(56(6,24-62)32(55)11-12-58(33,8)57(26,7)14-16-59)84-51-46(38(69)37(68)30(21-60)78-51)83-49-42(73)40(71)44(31(22-61)79-49)81-35(66)20-54(4,75)19-34(65)80-43/h9,25,27-33,36-51,60-64,67-73,75H,10-24H2,1-8H3 | |||||||||||||||
| InChI Key | PKQUIXNXAZCRCG-UHFFFAOYSA-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 | 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 | 14447781 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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