Showing NP-Card for Chikusetsusaponin L5 (NP0085536)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 06:01:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 06:01:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085536 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chikusetsusaponin L5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Chikusetsusaponin L5 is found in Panax japonicus . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085536 (Chikusetsusaponin L5)
Mrv1652304292208022D
63 69 0 0 1 0 999 V2000
3.2132 -3.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -3.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9106 -2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0234 -1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3721 -1.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4850 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2491 -0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8336 0.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0556 -3.7922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7320 -4.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0429 -5.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 -4.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 -4.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2134 -3.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 -2.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2007 -2.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 -1.9252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3288 -1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1461 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2742 -0.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9506 0.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2615 1.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0661 2.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8833 2.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5597 3.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9274 -2.9151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -1.7404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3708 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -0.6740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3580 0.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1351 -0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 -2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1444 -3.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -2.5163 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 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
2 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 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 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
21 22 1 0 0 0 0
21 23 1 0 0 0 0
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23 25 1 0 0 0 0
25 26 1 0 0 0 0
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27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
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30 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
27 35 1 0 0 0 0
25 36 1 0 0 0 0
36 37 1 0 0 0 0
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17 38 1 0 0 0 0
10 38 1 0 0 0 0
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41 42 1 0 0 0 0
42 43 1 6 0 0 0
42 44 1 0 0 0 0
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44 59 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 63 1 0 0 0 0
42 63 1 0 0 0 0
39 63 1 0 0 0 0
M END
3D MOL for NP0085536 (Chikusetsusaponin L5)
RDKit 3D
141147 0 0 0 0 0 0 0 0999 V2000
-0.1241 -5.1759 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6955 -2.3996 2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6448 -1.1338 1.4801 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7980 -0.1058 2.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7011 -0.8870 1.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5767 -1.5058 0.5681 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0792 -0.6547 -0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3521 0.6097 0.0557 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9539 1.5402 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0343 1.1933 -1.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2623 0.9184 -1.2188 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2095 1.8417 -1.7845 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2442 1.9345 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8747 0.5464 -0.8064 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2493 0.6258 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9428 0.3087 0.2469 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6890 1.4166 0.7117 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2214 2.1210 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8007 1.2247 -1.4177 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1008 1.3555 -2.6256 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9932 -0.1892 -0.9898 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2799 -0.3854 -0.4567 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9716 -0.7472 -0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6009 -1.1094 1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2508 -0.3921 -1.7965 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6770 -0.1595 -3.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7749 -0.4511 -1.6574 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1325 -0.8757 -2.8235 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8967 0.6284 1.4131 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7386 1.6864 1.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6330 -0.6612 1.7595 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.0423 -1.7980 2.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2884 -0.8852 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5109 0.1634 -0.7102 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9984 0.5586 -0.6538 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6834 -0.8286 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4229 2.1909 -1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.9222 3.5468 -0.7875 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8225 2.9826 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5325 2.3871 2.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.3514 -0.0094 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9458 2.8520 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3812 2.6813 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8268 1.6412 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3012 1.4909 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8267 -1.5078 3.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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2 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
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9 10 1 0
10 11 1 0
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12 13 1 0
13 14 1 0
14 15 1 0
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27 28 1 0
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29 30 1 0
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31 32 1 0
12 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
7 39 1 0
39 40 1 0
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41 42 1 0
42 43 1 6
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45 46 1 0
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48 49 1 0
49 50 1 1
49 51 1 0
51 52 1 0
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22 87 1 0
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34100 1 0
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36102 1 0
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40106 1 0
40107 1 0
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43110 1 0
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43112 1 0
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46115 1 0
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50120 1 0
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57133 1 0
58134 1 1
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60136 1 0
61137 1 0
61138 1 0
63139 1 0
63140 1 0
63141 1 0
M END
3D SDF for NP0085536 (Chikusetsusaponin L5)
Mrv1652304292208022D
63 69 0 0 1 0 999 V2000
3.2132 -3.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5619 -3.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9106 -2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0234 -1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3721 -1.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4850 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2491 -0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8336 0.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0556 -3.7922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2383 -3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7320 -4.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0429 -5.0948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 -4.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 -4.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 -3.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2134 -3.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 -2.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2007 -2.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 -1.9252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3288 -1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1461 -1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6524 -1.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4570 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2742 -0.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9506 0.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2615 1.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7552 1.7828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0661 2.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8833 2.6598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5597 3.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8706 3.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7425 3.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2361 3.7368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4316 2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9379 1.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1334 0.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8225 -0.5097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9274 -2.9151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0683 -2.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5218 -1.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -1.7404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3708 -0.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 -1.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6744 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2655 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0777 -0.6740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3580 0.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6095 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4216 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1376 -0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1351 -0.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9534 -1.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7655 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6731 -2.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8610 -2.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3292 -2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0489 -2.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5171 -2.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2368 -3.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1444 -3.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 -2.5163 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 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
2 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 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 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
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
23 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
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 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
27 35 1 0 0 0 0
25 36 1 0 0 0 0
36 37 1 0 0 0 0
20 37 1 0 0 0 0
17 38 1 0 0 0 0
10 38 1 0 0 0 0
2 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
42 43 1 6 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
50 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
49 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
44 59 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 63 1 0 0 0 0
42 63 1 0 0 0 0
39 63 1 0 0 0 0
M END
> <DATABASE_ID>
NP0085536
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)=CCCC(C)(OC1OC(COC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C1CC[C@]2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3[C@@H](O)CC21C
> <INCHI_IDENTIFIER>
InChI=1S/C46H78O17/c1-21(2)10-9-13-46(8,22-11-15-44(6)30(22)23(47)16-28-43(5)14-12-29(50)42(3,4)38(43)24(48)17-45(28,44)7)63-41-37(57)34(54)32(52)26(62-41)19-59-39-36(56)33(53)27(20-60-39)61-40-35(55)31(51)25(49)18-58-40/h10,22-41,47-57H,9,11-20H2,1-8H3/t22?,23?,24-,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,43?,44+,45?,46?/m0/s1
> <INCHI_KEY>
DGBYYDCXKLJFHV-DYQKLJFLSA-N
> <FORMULA>
C46H78O17
> <MOLECULAR_WEIGHT>
903.113
> <EXACT_MASS>
902.523901052
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
98.17776456310574
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-6-({6-methyl-2-[(8S,11R)-5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-5-en-2-yl}oxy)oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.33
> <JCHEM_LOGP>
0.171335955000001
> <ALOGPS_LOGS>
-3.28
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.217172291184292
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.767930266310422
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806595271325
> <JCHEM_POLAR_SURFACE_AREA>
277.90999999999997
> <JCHEM_REFRACTIVITY>
224.14330000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.76e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-6-({6-methyl-2-[(8S,11R)-5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-5-en-2-yl}oxy)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085536 (Chikusetsusaponin L5)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 5.998 -6.808 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.782 -5.863 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.566 -4.918 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.777 -3.392 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.561 -2.447 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.772 -0.921 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.198 -0.341 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.556 0.024 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 3.837 -7.079 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 2.312 -6.868 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.366 -8.084 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 1.947 -9.510 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.159 -7.873 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -1.104 -9.089 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.740 -6.447 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.265 -6.236 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 0.206 -5.231 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.375 -3.804 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.900 -3.594 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.481 -2.167 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.006 -1.957 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -4.951 -3.172 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -4.586 -0.530 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -6.112 -0.320 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.641 0.686 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.222 2.112 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.276 3.328 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.857 4.754 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.382 4.965 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.911 5.970 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.492 7.397 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.386 5.760 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.441 6.975 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.806 4.333 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.751 3.117 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.116 0.475 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.535 -0.952 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 1.731 -5.442 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 5.727 -4.647 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 5.299 -3.168 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 6.574 -2.304 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 7.790 -3.249 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 8.159 -1.754 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 9.306 -2.978 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 8.725 -1.551 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 9.829 -1.529 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 11.345 -1.258 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 11.868 0.190 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 12.338 -2.436 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 13.854 -2.164 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 13.323 -0.719 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 15.185 -1.391 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 14.846 -3.342 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 16.362 -3.071 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 14.323 -4.790 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 12.807 -5.061 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 11.814 -3.884 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 11.291 -5.332 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 10.299 -4.155 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 9.775 -5.603 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 8.259 -5.874 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 7.736 -7.323 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 7.267 -4.697 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 9 39 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 2 10 CONECT 10 9 11 38 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 CONECT 14 13 CONECT 15 13 16 17 CONECT 16 15 CONECT 17 15 18 38 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 37 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 26 36 CONECT 26 25 27 CONECT 27 26 28 35 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 27 CONECT 36 25 37 CONECT 37 36 20 CONECT 38 17 10 CONECT 39 2 40 63 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 44 63 CONECT 43 42 CONECT 44 42 45 46 59 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 57 CONECT 50 49 51 52 53 CONECT 51 50 CONECT 52 50 CONECT 53 50 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 57 CONECT 57 56 49 58 59 CONECT 58 57 CONECT 59 57 44 60 CONECT 60 59 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 42 39 MASTER 0 0 0 0 0 0 0 0 63 0 138 0 END SMILES for NP0085536 (Chikusetsusaponin L5)CC(C)=CCCC(C)(OC1OC(COC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C1CC[C@]2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3[C@@H](O)CC21C INCHI for NP0085536 (Chikusetsusaponin L5)InChI=1S/C46H78O17/c1-21(2)10-9-13-46(8,22-11-15-44(6)30(22)23(47)16-28-43(5)14-12-29(50)42(3,4)38(43)24(48)17-45(28,44)7)63-41-37(57)34(54)32(52)26(62-41)19-59-39-36(56)33(53)27(20-60-39)61-40-35(55)31(51)25(49)18-58-40/h10,22-41,47-57H,9,11-20H2,1-8H3/t22?,23?,24-,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,43?,44+,45?,46?/m0/s1 3D Structure for NP0085536 (Chikusetsusaponin L5) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C46H78O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 903.1130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 902.52390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-6-({6-methyl-2-[(8S,11R)-5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-5-en-2-yl}oxy)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[({3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)methyl]-6-({6-methyl-2-[(8S,11R)-5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]hept-5-en-2-yl}oxy)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)=CCCC(C)(OC1OC(COC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C1CC[C@]2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3[C@@H](O)CC21C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C46H78O17/c1-21(2)10-9-13-46(8,22-11-15-44(6)30(22)23(47)16-28-43(5)14-12-29(50)42(3,4)38(43)24(48)17-45(28,44)7)63-41-37(57)34(54)32(52)26(62-41)19-59-39-36(56)33(53)27(20-60-39)61-40-35(55)31(51)25(49)18-58-40/h10,22-41,47-57H,9,11-20H2,1-8H3/t22?,23?,24-,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,43?,44+,45?,46?/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DGBYYDCXKLJFHV-DYQKLJFLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
