Showing NP-Card for (-)-Maesasaponin IV3 (NP0076820)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 22:00:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 22:00:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0076820 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (-)-Maesasaponin IV3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (-)-Maesasaponin IV3 is found in Maesa lanceolata . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0076820 ((-)-Maesasaponin IV3)
Mrv1652304292200002D
90 99 0 0 1 0 999 V2000
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M END
3D MOL for NP0076820 ((-)-Maesasaponin IV3)
RDKit 3D
188197 0 0 0 0 0 0 0 0999 V2000
12.7747 0.6421 2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1582 5.0640 -3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4180 3.0263 -3.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1732 5.3947 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6098 6.3411 0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2282 3.2791 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0087 4.9375 0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6920 3.1382 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8901 1.4457 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5011 0.4224 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 -1.1977 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3624 -0.7260 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5063 2.0150 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1608 2.0006 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 2.2023 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3494 0.9211 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7242 0.3838 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1855 -1.3489 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 -0.2433 -2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8499 1.1903 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9433 -1.7454 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1932 -2.7122 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2539 -2.1985 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4164 1.9845 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5177 1.6468 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0473 2.5113 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0423 0.2058 -2.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5570 1.7551 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0880 -0.6944 -2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1141 1.8427 -3.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6300 -0.1897 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3529 2.1197 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8270 2.3699 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1741 1.1048 2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6630 0.3448 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7028 1.9812 2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8677 3.7907 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4828 3.8226 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1990 3.5301 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
14 13 1 0
13 11 1 0
11 12 2 0
11 10 1 0
10 9 1 0
9 8 1 0
8 7 1 0
7 5 1 0
5 6 2 0
5 3 1 0
3 4 1 0
3 2 2 0
2 1 1 0
8 88 1 0
88 89 1 1
88 90 1 0
88 87 1 0
87 86 1 0
86 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 6
23 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 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
41 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
37 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
64 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
69 71 1 0
71 72 1 0
31 32 1 0
32 34 1 0
32 33 2 0
27 73 1 0
73 74 1 6
73 75 1 0
73 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 6
79 81 1 0
81 82 1 1
81 83 1 0
83 84 1 0
84 85 1 0
15 84 1 6
15 16 1 0
16 17 1 0
16 18 1 0
15 9 1 0
15 86 1 0
81 19 1 0
19 18 1 6
79 22 1 0
76 23 1 0
60 29 1 0
71 62 1 0
48 39 1 0
58 50 1 0
14102 1 0
14103 1 0
14104 1 0
13100 1 0
13101 1 0
9 99 1 1
8 98 1 6
4 95 1 0
4 96 1 0
4 97 1 0
2 94 1 0
1 91 1 0
1 92 1 0
1 93 1 0
89183 1 0
89184 1 0
89185 1 0
90186 1 0
90187 1 0
90188 1 0
87181 1 0
87182 1 0
86180 1 1
20107 1 0
20108 1 0
21109 1 0
21110 1 0
22111 1 1
24112 1 0
24113 1 0
24114 1 0
25115 1 0
25116 1 0
26117 1 0
26118 1 0
27119 1 1
29120 1 1
31121 1 1
35123 1 6
36124 1 0
37125 1 1
39126 1 1
41127 1 1
42128 1 0
42129 1 0
43130 1 0
44131 1 1
45132 1 0
46133 1 1
47134 1 0
48135 1 6
50136 1 1
52137 1 6
53138 1 0
54139 1 6
55140 1 0
56141 1 1
57142 1 0
58143 1 1
59144 1 0
60145 1 6
62146 1 6
63147 1 0
63148 1 0
64149 1 6
65150 1 0
65151 1 0
66152 1 0
67153 1 6
68154 1 0
69155 1 6
70156 1 0
71157 1 1
72158 1 0
34122 1 0
74159 1 0
74160 1 0
74161 1 0
75162 1 0
75163 1 0
75164 1 0
76165 1 1
77166 1 0
77167 1 0
78168 1 0
78169 1 0
80170 1 0
80171 1 0
80172 1 0
82173 1 0
82174 1 0
82175 1 0
83176 1 0
83177 1 0
84178 1 6
85179 1 0
16105 1 6
17106 1 0
M END
3D SDF for NP0076820 ((-)-Maesasaponin IV3)
Mrv1652304292200002D
90 99 0 0 1 0 999 V2000
-0.5810 -0.3675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3661 -0.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3211 -1.1917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3812 -0.7588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4449 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3686 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0709 0.0247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0472 -0.7999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7495 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7257 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9997 -2.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4280 -2.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4043 -3.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7969 0.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4992 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4755 -0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 0.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9276 -0.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9039 -0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2490 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0024 1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7767 1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8681 -0.3396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3493 -1.0846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0035 -1.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 -1.9183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2303 -2.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1836 -1.0882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5982 -0.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1938 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3603 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4232 -0.3774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8336 -1.0931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4190 -1.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5940 -1.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6586 -1.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0732 -0.3824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6629 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8379 0.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8982 -0.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3129 0.3284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9025 1.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3171 1.7573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1421 1.7549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5525 1.0392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1379 0.3259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2859 -0.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8713 -0.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7800 -0.1275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6050 -0.1300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5213 -0.8762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3689 -1.8212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5439 -1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7836 -1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6086 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3732 -0.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5482 -0.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1336 -1.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3775 1.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7921 1.7499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6171 1.7474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0275 1.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8525 1.0293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2628 0.3136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0878 0.3111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5025 1.0243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0921 1.7400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2671 1.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5067 2.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3275 1.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4982 -0.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8482 -0.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0318 2.4607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6214 3.1764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7964 3.1789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3818 2.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3860 3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5610 3.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0360 3.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8568 2.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5568 2.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9068 2.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3214 3.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0818 2.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6849 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3569 -1.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0129 0.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7685 -1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3084 -1.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1166 0.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1 0 0 0
3 1 1 6 0 0 0
3 4 1 0 0 0 0
4 5 1 6 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
3 8 1 0 0 0 0
8 9 1 1 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
7 14 1 6 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 2 0 0 0 0
18 19 1 0 0 0 0
17 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
4 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
3 26 1 0 0 0 0
26 27 1 1 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 6 0 0 0
30 31 1 0 0 0 0
23 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 6 0 0 0
34 35 1 0 0 0 0
28 35 1 0 0 0 0
33 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
32 39 1 0 0 0 0
37 40 1 6 0 0 0
41 40 1 6 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
41 46 1 0 0 0 0
46 47 1 1 0 0 0
48 47 1 1 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
48 53 1 0 0 0 0
52 54 1 1 0 0 0
54 55 1 0 0 0 0
51 56 1 1 0 0 0
50 57 1 1 0 0 0
49 58 1 6 0 0 0
45 59 1 6 0 0 0
60 59 1 6 0 0 0
60 61 1 0 0 0 0
61 62 1 6 0 0 0
63 62 1 1 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
63 68 1 0 0 0 0
67 69 1 6 0 0 0
66 70 1 6 0 0 0
65 71 1 1 0 0 0
64 72 1 1 0 0 0
61 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
60 76 1 0 0 0 0
75 77 1 6 0 0 0
77 78 1 0 0 0 0
74 79 1 6 0 0 0
73 80 1 6 0 0 0
44 81 1 1 0 0 0
43 82 1 6 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
32 87 1 6 0 0 0
28 88 1 6 0 0 0
24 89 1 1 0 0 0
23 90 1 6 0 0 0
1 90 1 0 0 0 0
M END
> <DATABASE_ID>
NP0076820
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(=O)O[C@H]1[C@H](OC(=O)C(\C)=C/C)C(C)(C)C[C@H]2[C@@]34CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@@H]8O[C@H]8O[C@H](O)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O[C@@H]7C[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@@H](O)[C@@]12[C@@H](O)O4
> <INCHI_IDENTIFIER>
InChI=1S/C62H98O28/c1-11-24(3)50(78)88-47-48(84-33(66)12-2)62-30(20-56(47,4)5)61(90-55(62)80)18-14-29-58(8)16-15-32(57(6,7)28(58)13-17-59(29,9)60(61,10)21-31(62)65)83-54-46(81-26-19-25(22-63)34(67)37(70)35(26)68)43(42(75)44(86-54)49(76)77)85-53-45(39(72)36(69)27(23-64)82-53)87-52-41(74)38(71)40(73)51(79)89-52/h11,25-32,34-48,51-55,63-65,67-75,79-80H,12-23H2,1-10H3,(H,76,77)/b24-11-/t25-,26-,27-,28+,29-,30+,31-,32+,34?,35+,36+,37+,38-,39+,40-,41-,42+,43+,44+,45+,46-,47+,48+,51+,52+,53+,54-,55+,58+,59-,60+,61+,62-/m1/s1
> <INCHI_KEY>
AYQWZFZYTDOVHR-OUWSGJQMSA-N
> <FORMULA>
C62H98O28
> <MOLECULAR_WEIGHT>
1291.438
> <EXACT_MASS>
1290.624462516
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
188
> <JCHEM_AVERAGE_POLARIZABILITY>
132.85541640644436
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-22-(propanoyloxy)-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.93
> <JCHEM_LOGP>
-0.32052128200000096
> <ALOGPS_LOGS>
-3.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.108971997817623
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3499745033201322
> <JCHEM_PKA_STRONGEST_BASIC>
-3.711469155053135
> <JCHEM_POLAR_SURFACE_AREA>
446.9600000000001
> <JCHEM_REFRACTIVITY>
301.9756999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.19e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-22-(propanoyloxy)-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0076820 ((-)-Maesasaponin IV3)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 -1.084 -0.686 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.550 -0.213 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.599 -2.224 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.712 -1.416 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.830 -0.021 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.688 0.854 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.999 0.046 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.955 -1.493 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.266 -2.301 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.221 -3.841 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.866 -4.572 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -4.532 -4.649 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.488 -6.188 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.354 0.778 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -4.665 -0.031 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.621 -1.570 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -6.021 0.701 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -7.331 -0.107 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.287 -1.647 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.065 2.240 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.004 2.234 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.450 2.193 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.620 -0.634 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.519 -2.025 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.873 -3.514 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.278 -3.581 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.430 -4.949 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 4.076 -2.031 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4.850 -0.700 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.095 0.656 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.539 0.674 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.390 -0.705 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.156 -2.041 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.382 -3.372 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.842 -3.367 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.696 -2.045 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 9.470 -0.714 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.704 0.622 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 7.164 0.627 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 11.010 -0.718 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 11.784 0.613 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 11.018 1.949 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 11.792 3.280 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 13.332 3.276 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 14.098 1.940 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 13.324 0.608 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 13.600 -0.295 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 12.826 -1.626 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 14.523 -0.238 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 16.063 -0.243 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 15.906 -1.635 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 15.622 -3.400 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 14.082 -3.395 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 16.396 -2.068 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 17.936 -2.073 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 15.630 -0.732 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 14.090 -0.728 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 13.316 -2.059 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 15.638 1.935 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 16.412 3.267 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 17.952 3.262 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 18.718 1.926 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 20.258 1.921 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 21.024 0.585 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 22.564 0.581 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 23.338 1.912 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 22.572 3.248 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 21.032 3.253 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 23.346 4.579 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 24.878 1.907 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 23.330 -0.755 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 20.250 -0.746 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 18.726 4.593 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 17.960 5.929 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 16.420 5.934 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 15.646 4.602 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 15.654 7.270 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 14.114 7.274 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 18.734 7.261 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 20.266 4.589 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 14.106 4.607 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 11.026 4.616 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 11.800 5.948 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 9.486 4.621 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 8.745 -3.584 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 10.000 -2.865 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 5.624 0.631 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 3.301 -3.362 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 2.442 -3.563 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 0.218 0.286 0.000 0.00 0.00 O+0 CONECT 1 2 3 90 CONECT 2 1 CONECT 3 1 4 8 26 CONECT 4 3 5 23 CONECT 5 4 6 CONECT 6 5 7 21 22 CONECT 7 6 8 14 CONECT 8 7 3 9 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 CONECT 14 7 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 20 CONECT 18 17 19 CONECT 19 18 CONECT 20 17 CONECT 21 6 CONECT 22 6 CONECT 23 4 24 31 90 CONECT 24 23 25 28 89 CONECT 25 24 26 CONECT 26 25 3 27 CONECT 27 26 CONECT 28 24 29 35 88 CONECT 29 28 30 32 CONECT 30 29 31 CONECT 31 30 23 CONECT 32 29 33 39 87 CONECT 33 32 34 36 CONECT 34 33 35 CONECT 35 34 28 CONECT 36 33 37 85 86 CONECT 37 36 38 40 CONECT 38 37 39 CONECT 39 38 32 CONECT 40 37 41 CONECT 41 40 42 46 CONECT 42 41 43 CONECT 43 42 44 82 CONECT 44 43 45 81 CONECT 45 44 46 59 CONECT 46 45 41 47 CONECT 47 46 48 CONECT 48 47 49 53 CONECT 49 48 50 58 CONECT 50 49 51 57 CONECT 51 50 52 56 CONECT 52 51 53 54 CONECT 53 52 48 CONECT 54 52 55 CONECT 55 54 CONECT 56 51 CONECT 57 50 CONECT 58 49 CONECT 59 45 60 CONECT 60 59 61 76 CONECT 61 60 62 73 CONECT 62 61 63 CONECT 63 62 64 68 CONECT 64 63 65 72 CONECT 65 64 66 71 CONECT 66 65 67 70 CONECT 67 66 68 69 CONECT 68 67 63 CONECT 69 67 CONECT 70 66 CONECT 71 65 CONECT 72 64 CONECT 73 61 74 80 CONECT 74 73 75 79 CONECT 75 74 76 77 CONECT 76 75 60 CONECT 77 75 78 CONECT 78 77 CONECT 79 74 CONECT 80 73 CONECT 81 44 CONECT 82 43 83 84 CONECT 83 82 CONECT 84 82 CONECT 85 36 CONECT 86 36 CONECT 87 32 CONECT 88 28 CONECT 89 24 CONECT 90 23 1 MASTER 0 0 0 0 0 0 0 0 90 0 198 0 END SMILES for NP0076820 ((-)-Maesasaponin IV3)CCC(=O)O[C@H]1[C@H](OC(=O)C(\C)=C/C)C(C)(C)C[C@H]2[C@@]34CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@@H]8O[C@H]8O[C@H](O)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O[C@@H]7C[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@@H](O)[C@@]12[C@@H](O)O4 INCHI for NP0076820 ((-)-Maesasaponin IV3)InChI=1S/C62H98O28/c1-11-24(3)50(78)88-47-48(84-33(66)12-2)62-30(20-56(47,4)5)61(90-55(62)80)18-14-29-58(8)16-15-32(57(6,7)28(58)13-17-59(29,9)60(61,10)21-31(62)65)83-54-46(81-26-19-25(22-63)34(67)37(70)35(26)68)43(42(75)44(86-54)49(76)77)85-53-45(39(72)36(69)27(23-64)82-53)87-52-41(74)38(71)40(73)51(79)89-52/h11,25-32,34-48,51-55,63-65,67-75,79-80H,12-23H2,1-10H3,(H,76,77)/b24-11-/t25-,26-,27-,28+,29-,30+,31-,32+,34?,35+,36+,37+,38-,39+,40-,41-,42+,43+,44+,45+,46-,47+,48+,51+,52+,53+,54-,55+,58+,59-,60+,61+,62-/m1/s1 3D Structure for NP0076820 ((-)-Maesasaponin IV3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H98O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1291.4380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1290.62446 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-22-(propanoyloxy)-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-22-(propanoyloxy)-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(=O)O[C@H]1[C@H](OC(=O)C(\C)=C/C)C(C)(C)C[C@H]2[C@@]34CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@@H]8O[C@H]8O[C@H](O)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O[C@@H]7C[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@@H](O)[C@@]12[C@@H](O)O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H98O28/c1-11-24(3)50(78)88-47-48(84-33(66)12-2)62-30(20-56(47,4)5)61(90-55(62)80)18-14-29-58(8)16-15-32(57(6,7)28(58)13-17-59(29,9)60(61,10)21-31(62)65)83-54-46(81-26-19-25(22-63)34(67)37(70)35(26)68)43(42(75)44(86-54)49(76)77)85-53-45(39(72)36(69)27(23-64)82-53)87-52-41(74)38(71)40(73)51(79)89-52/h11,25-32,34-48,51-55,63-65,67-75,79-80H,12-23H2,1-10H3,(H,76,77)/b24-11-/t25-,26-,27-,28+,29-,30+,31-,32+,34?,35+,36+,37+,38-,39+,40-,41-,42+,43+,44+,45+,46-,47+,48+,51+,52+,53+,54-,55+,58+,59-,60+,61+,62-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AYQWZFZYTDOVHR-OUWSGJQMSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
