Showing NP-Card for sciscllascilloside e-1 (NP0245201)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-07 06:11:24 UTC | |||||||||||||||
| Updated at | 2022-09-07 06:11:24 UTC | |||||||||||||||
| NP-MRD ID | NP0245201 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | sciscllascilloside e-1 | |||||||||||||||
| Description | Sciscllascilloside E-1 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on sciscllascilloside E-1. | |||||||||||||||
| Structure |  MOL for NP0245201 (sciscllascilloside e-1)
Mrv1652309072208112D
85 94 0 0 1 0 999 V2000
8.0826 -0.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2584 -0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8778 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3215 1.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0536 0.3640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5397 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8445 0.0953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0789 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 0.8322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8400 1.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0674 1.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 1.3004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1729 2.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7300 1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3614 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 -0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6399 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 0.6122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5328 -0.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5380 0.4624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9929 -0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1694 -0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3460 -0.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1090 0.3626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.0830 1.1506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.2750 1.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16 17 1 0 0 0 0
17 18 1 0 0 0 0
12 18 1 0 0 0 0
9 18 1 0 0 0 0
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29 30 1 0 0 0 0
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40 60 1 0 0 0 0
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28 72 1 0 0 0 0
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20 82 1 0 0 0 0
82 83 1 6 0 0 0
83 84 1 0 0 0 0
14 84 1 0 0 0 0
9 85 1 1 0 0 0
5 85 1 0 0 0 0
M END
3D MOL for NP0245201 (sciscllascilloside e-1)
RDKit 3D
179188 0 0 0 0 0 0 0 0999 V2000
15.7031 0.5914 -2.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1219 -0.1375 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7252 0.3109 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2725 1.1641 -1.7345 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9304 -0.2533 0.1395 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9154 -1.7419 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4752 -2.0023 0.6850 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5307 -1.9244 2.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7913 -0.8622 0.0355 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7114 -1.1768 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5712 -0.2763 -1.9705 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0333 0.3922 -0.7517 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7650 1.6998 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5580 0.5870 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8940 0.3065 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5102 0.2332 1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9777 -0.1299 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3620 -0.6348 0.3219 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5874 -1.8924 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4088 0.0870 0.1413 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2817 -1.1667 -0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7413 -0.0976 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2375 -0.1352 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7319 1.2023 0.7323 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4189 1.2141 0.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5590 1.9747 1.1533 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2274 1.0867 1.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4279 0.7199 1.2488 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2418 0.1210 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2419 -0.2933 -0.8502 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7201 -3.4995 -1.0959 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.0022 0.5489 2.1868 C 0 0 1 0 0 0 0 0 0 0 0 0
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-11.4187 -4.3170 1.2538 C 0 0 1 0 0 0 0 0 0 0 0 0
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-8.4806 1.6124 -1.8287 C 0 0 2 0 0 0 0 0 0 0 0 0
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-11.1733 2.3409 -3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9791 1.7785 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8469 1.4428 3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5200 3.5459 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1945 3.7804 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2476 2.9958 -0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0449 4.7097 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5428 3.5591 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3698 3.6699 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6001 3.7219 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 2.0991 -2.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7715 2.1159 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4689 0.0564 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5487 2.1700 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9557 0.6057 -2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2494 2.3450 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2592 0.4145 -2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4809 2.0632 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
3 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 1
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 6
15 20 1 0
20 21 1 6
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
42 45 1 0
45 46 1 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
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
47 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
28 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
24 78 1 0
78 79 1 1
78 80 1 0
80 81 1 0
78 82 1 0
82 83 1 0
83 84 1 0
9 85 1 6
85 5 1 0
18 9 1 0
82 20 1 0
18 12 1 0
76 26 1 0
84 14 1 0
38 31 1 0
60 40 1 0
70 62 1 0
58 49 1 0
1 86 1 0
1 87 1 0
1 88 1 0
2 89 1 0
2 90 1 0
5 91 1 1
6 92 1 0
6 93 1 0
7 94 1 1
8 95 1 0
8 96 1 0
8 97 1 0
10 98 1 0
10 99 1 0
11100 1 0
11101 1 0
13102 1 0
13103 1 0
13104 1 0
16105 1 0
16106 1 0
17107 1 0
17108 1 0
19109 1 0
19110 1 0
19111 1 0
21112 1 0
21113 1 0
21114 1 0
22115 1 0
22116 1 0
23117 1 0
23118 1 0
24119 1 1
26120 1 1
28121 1 1
29122 1 0
29123 1 0
31124 1 1
33125 1 0
33126 1 0
34127 1 1
35128 1 0
36129 1 6
37130 1 0
38131 1 6
40132 1 6
42133 1 1
43134 1 0
43135 1 0
44136 1 0
45137 1 1
46138 1 0
47139 1 6
49140 1 6
51141 1 1
52142 1 0
52143 1 0
53144 1 0
54145 1 6
55146 1 0
56147 1 6
57148 1 0
58149 1 6
59150 1 0
60151 1 6
62152 1 6
64153 1 1
65154 1 0
65155 1 0
65156 1 0
66157 1 6
67158 1 0
68159 1 1
69160 1 0
70161 1 1
71162 1 0
72163 1 6
73164 1 0
74165 1 1
75166 1 0
76167 1 6
77168 1 0
79169 1 0
79170 1 0
79171 1 0
80172 1 0
80173 1 0
81174 1 0
82175 1 1
83176 1 0
83177 1 0
84178 1 0
84179 1 0
M END
3D SDF for NP0245201 (sciscllascilloside e-1)
Mrv1652309072208112D
85 94 0 0 1 0 999 V2000
8.0826 -0.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2584 -0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8778 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3215 1.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0536 0.3640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5397 -0.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8445 0.0953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0789 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8035 0.8322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8400 1.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0674 1.9457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 1.3004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1729 2.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7300 1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3614 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 -0.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6399 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 0.6122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5328 -0.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5380 0.4624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9929 -0.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1694 -0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3460 -0.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1090 0.3626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9325 0.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3010 -0.4255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1245 -0.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4930 -1.2135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3165 -1.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6850 -2.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5085 -2.0514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9635 -1.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7870 -1.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1555 -2.1513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9790 -2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7005 -2.8395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0690 -3.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8770 -2.7896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4221 -3.4778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7906 -4.2159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6141 -4.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9826 -5.0039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8061 -5.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1746 -5.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5276 -5.6921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8961 -6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7041 -5.6422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5112 -6.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6177 -7.0685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4411 -7.1185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8097 -7.8566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6332 -7.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0881 -7.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3547 -8.5448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7232 -9.2829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5312 -8.4949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0762 -9.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1627 -7.7567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5713 -7.9688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3356 -4.9041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5121 -4.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0571 -5.5424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2337 -5.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7787 -6.1807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9552 -6.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1472 -6.9188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6922 -7.6070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9707 -6.9687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3392 -7.7068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4257 -6.2805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2491 -6.3304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0381 -1.9017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4066 -2.6398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2146 -1.8518 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7596 -2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8460 -1.1137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0226 -1.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2595 1.1007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3533 1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5314 1.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7236 2.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0830 1.1506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4515 1.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2750 1.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5987 1.0522 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
3 4 2 0 0 0 0
5 3 1 6 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 1 0 0 0
7 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
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
12 18 1 0 0 0 0
9 18 1 0 0 0 0
18 19 1 6 0 0 0
15 20 1 0 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 6 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
29 30 1 0 0 0 0
31 30 1 1 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 1 0 0 0
34 36 1 0 0 0 0
36 37 1 1 0 0 0
36 38 1 0 0 0 0
31 38 1 0 0 0 0
38 39 1 6 0 0 0
40 39 1 1 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 1 0 0 0
43 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 0 0 0 0
47 48 1 1 0 0 0
49 48 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 1 0 0 0
52 53 1 0 0 0 0
51 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 0 0 0 0
56 57 1 1 0 0 0
56 58 1 0 0 0 0
49 58 1 0 0 0 0
58 59 1 6 0 0 0
47 60 1 0 0 0 0
40 60 1 0 0 0 0
60 61 1 6 0 0 0
62 61 1 6 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 1 0 0 0
64 66 1 0 0 0 0
66 67 1 6 0 0 0
66 68 1 0 0 0 0
68 69 1 1 0 0 0
68 70 1 0 0 0 0
62 70 1 0 0 0 0
70 71 1 1 0 0 0
28 72 1 0 0 0 0
72 73 1 6 0 0 0
72 74 1 0 0 0 0
74 75 1 1 0 0 0
74 76 1 0 0 0 0
26 76 1 0 0 0 0
76 77 1 6 0 0 0
24 78 1 0 0 0 0
78 79 1 1 0 0 0
78 80 1 6 0 0 0
80 81 1 0 0 0 0
78 82 1 0 0 0 0
20 82 1 0 0 0 0
82 83 1 6 0 0 0
83 84 1 0 0 0 0
14 84 1 0 0 0 0
9 85 1 1 0 0 0
5 85 1 0 0 0 0
M END
> <DATABASE_ID>
NP0245201
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]3O)[C@](C)(CO)[C@@H]2CC4)O1
> <INCHI_IDENTIFIER>
InChI=1S/C58H94O27/c1-8-27(62)29-17-23(2)58(85-29)16-15-56(6)26-9-10-33-54(4,25(26)11-14-57(56,58)7)13-12-34(55(33,5)22-61)81-50-44(73)42(71)38(67)32(80-50)21-76-52-47(36(65)28(63)20-75-52)83-53-48(84-49-43(72)40(69)35(64)24(3)77-49)46(39(68)31(19-60)79-53)82-51-45(74)41(70)37(66)30(18-59)78-51/h23-24,28-53,59-61,63-74H,8-22H2,1-7H3/t23-,24+,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+,53+,54-,55-,56+,57+,58+/m1/s1
> <INCHI_KEY>
LLBZPESJRQGYMB-VFEURASPSA-N
> <FORMULA>
C58H94O27
> <MOLECULAR_WEIGHT>
1223.363
> <EXACT_MASS>
1222.598247767
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
179
> <JCHEM_AVERAGE_POLARIZABILITY>
127.91031351902211
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2S,2'S,3R,5S,5'S,6'S,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-5-yl]propan-1-one
> <JCHEM_LOGP>
-2.602397678999999
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.182462740699453
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751920415816533
> <JCHEM_PKA_STRONGEST_BASIC>
-3.655542519075232
> <JCHEM_POLAR_SURFACE_AREA>
422.0500000000001
> <JCHEM_REFRACTIVITY>
285.55570000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,2'S,3R,5S,5'S,6'S,7'R,11'S,15'S)-5'-{[(2R,3R,4S,5S,6R)-6-({[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-5-yl]propan-1-one
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0245201 (sciscllascilloside e-1)HEADER PROTEIN 07-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-SEP-22 0 HETATM 1 C UNK 0 15.087 -0.823 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 13.549 -0.755 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 12.839 0.612 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 13.667 1.910 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 11.300 0.680 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 10.341 -0.525 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 9.043 0.178 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 7.614 -0.834 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.967 1.553 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.035 3.092 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.592 3.632 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 6.633 2.427 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.923 3.794 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.096 2.334 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 4.408 0.956 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.257 -0.328 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 6.794 -0.235 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 7.482 1.143 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.461 -0.046 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.871 0.863 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 3.720 -0.421 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.183 -0.515 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.646 -0.608 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.203 0.677 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.741 0.584 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.429 -0.794 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.966 -0.887 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.654 -2.265 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.191 -2.358 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -6.879 -3.736 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -8.416 -3.829 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -9.265 -2.545 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -10.802 -2.638 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -11.490 -4.016 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -13.027 -4.109 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -10.641 -5.300 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -11.329 -6.678 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -9.104 -5.207 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -8.255 -6.492 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -8.942 -7.870 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -10.480 -7.963 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -11.167 -9.341 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -12.705 -9.434 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -13.393 -10.812 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -10.318 -10.625 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -11.006 -12.003 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -8.781 -10.532 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.421 -11.384 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -8.620 -13.195 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -10.157 -13.288 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -10.845 -14.666 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -12.382 -14.759 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -13.231 -13.474 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -9.995 -15.950 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -10.683 -17.328 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -8.458 -15.857 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -7.609 -17.142 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -7.770 -14.479 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.666 -14.875 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -8.093 -9.154 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.556 -9.061 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.707 -10.346 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.169 -10.253 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -3.320 -11.537 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.783 -11.444 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.008 -12.915 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -3.159 -14.200 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -5.545 -13.008 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -6.233 -14.386 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -6.395 -11.724 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -7.932 -11.817 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -3.804 -3.550 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.492 -4.928 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -2.267 -3.457 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.418 -4.741 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -1.579 -2.079 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -0.042 -1.986 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 0.484 2.055 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 0.660 3.585 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.992 2.493 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 -1.351 3.990 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 2.022 2.148 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 2.709 3.526 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 4.247 3.619 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 10.451 1.964 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 85 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 18 85 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 14 18 CONECT 13 12 CONECT 14 12 15 84 CONECT 15 14 16 20 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 12 9 19 CONECT 19 18 CONECT 20 15 21 22 82 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 CONECT 24 23 25 78 CONECT 25 24 26 CONECT 26 25 27 76 CONECT 27 26 28 CONECT 28 27 29 72 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 38 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 38 CONECT 37 36 CONECT 38 36 31 39 CONECT 39 38 40 CONECT 40 39 41 60 CONECT 41 40 42 CONECT 42 41 43 45 CONECT 43 42 44 CONECT 44 43 CONECT 45 42 46 47 CONECT 46 45 CONECT 47 45 48 60 CONECT 48 47 49 CONECT 49 48 50 58 CONECT 50 49 51 CONECT 51 50 52 54 CONECT 52 51 53 CONECT 53 52 CONECT 54 51 55 56 CONECT 55 54 CONECT 56 54 57 58 CONECT 57 56 CONECT 58 56 49 59 CONECT 59 58 CONECT 60 47 40 61 CONECT 61 60 62 CONECT 62 61 63 70 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 68 CONECT 67 66 CONECT 68 66 69 70 CONECT 69 68 CONECT 70 68 62 71 CONECT 71 70 CONECT 72 28 73 74 CONECT 73 72 CONECT 74 72 75 76 CONECT 75 74 CONECT 76 74 26 77 CONECT 77 76 CONECT 78 24 79 80 82 CONECT 79 78 CONECT 80 78 81 CONECT 81 80 CONECT 82 78 20 83 CONECT 83 82 84 CONECT 84 83 14 CONECT 85 9 5 MASTER 0 0 0 0 0 0 0 0 85 0 188 0 END SMILES for NP0245201 (sciscllascilloside e-1)CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]3O)[C@](C)(CO)[C@@H]2CC4)O1 INCHI for NP0245201 (sciscllascilloside e-1)InChI=1S/C58H94O27/c1-8-27(62)29-17-23(2)58(85-29)16-15-56(6)26-9-10-33-54(4,25(26)11-14-57(56,58)7)13-12-34(55(33,5)22-61)81-50-44(73)42(71)38(67)32(80-50)21-76-52-47(36(65)28(63)20-75-52)83-53-48(84-49-43(72)40(69)35(64)24(3)77-49)46(39(68)31(19-60)79-53)82-51-45(74)41(70)37(66)30(18-59)78-51/h23-24,28-53,59-61,63-74H,8-22H2,1-7H3/t23-,24+,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+,53+,54-,55-,56+,57+,58+/m1/s1 3D Structure for NP0245201 (sciscllascilloside e-1) | |||||||||||||||
| Synonyms |
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| Chemical Formula | C58H94O27 | |||||||||||||||
| Average Mass | 1223.3630 Da | |||||||||||||||
| Monoisotopic Mass | 1222.59825 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O[C@@H]3O[C@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]3O)[C@](C)(CO)[C@@H]2CC4)O1 | |||||||||||||||
| InChI Identifier | InChI=1S/C58H94O27/c1-8-27(62)29-17-23(2)58(85-29)16-15-56(6)26-9-10-33-54(4,25(26)11-14-57(56,58)7)13-12-34(55(33,5)22-61)81-50-44(73)42(71)38(67)32(80-50)21-76-52-47(36(65)28(63)20-75-52)83-53-48(84-49-43(72)40(69)35(64)24(3)77-49)46(39(68)31(19-60)79-53)82-51-45(74)41(70)37(66)30(18-59)78-51/h23-24,28-53,59-61,63-74H,8-22H2,1-7H3/t23-,24+,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+,53+,54-,55-,56+,57+,58+/m1/s1 | |||||||||||||||
| InChI Key | LLBZPESJRQGYMB-VFEURASPSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
| 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 |
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| 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 | 10264249 | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 21632992 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | 66439 | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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