Showing NP-Card for (+)-Isotheasaponin B1 (NP0073887)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 19:06:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 19:06:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0073887 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (+)-Isotheasaponin B1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (+)-Isotheasaponin B1 is found in Camellia sinensis var.sinensis . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0073887 ((+)-Isotheasaponin B1)
Mrv1652304282221062D
89 98 0 0 1 0 999 V2000
9.4142 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0073887 ((+)-Isotheasaponin B1)
RDKit 3D
181190 0 0 0 0 0 0 0 0999 V2000
9.7758 3.7278 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7898 3.1565 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4891 -0.4798 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6586 -3.1561 3.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9405 -4.5791 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1777 -4.3799 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8727 -6.2440 2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5426 -3.7078 5.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1518 -4.7502 4.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7806 -1.2886 4.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3927 -1.8331 4.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3929 -2.6408 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2756 -0.0694 3.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2711 -0.1741 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9639 1.1882 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3733 0.1498 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7164 -2.6009 0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7842 -2.0531 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 -2.8854 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3644 -1.5846 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 -0.8725 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0228 0.8322 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0915 -1.3314 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1742 0.3632 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3484 2.1911 1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9969 2.2031 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0426 1.6907 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 -2.1551 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5737 -2.4420 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2845 -2.8042 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9029 -0.6658 2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7933 -1.9845 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6534 0.7955 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8443 -1.3539 3.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
6 5 1 1
6 88 1 0
88 89 1 0
88 87 1 0
87 85 1 0
85 86 1 6
85 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 1
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
44 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
68 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
38 39 1 0
39 41 1 0
39 40 2 0
34 77 1 0
77 78 1 1
77 79 1 0
77 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 1
26 7 1 0
7 8 1 0
8 9 1 0
9 10 1 6
9 11 1 0
9 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
12 24 1 0
24 25 1 0
7 6 1 0
23 18 1 0
24 6 1 0
83 85 1 0
83 29 1 0
80 30 1 0
64 36 1 0
75 66 1 0
53 46 1 0
62 55 1 0
1 90 1 0
1 91 1 0
1 92 1 0
5 93 1 0
5 94 1 0
88180 1 1
89181 1 0
87178 1 0
87179 1 0
86175 1 0
86176 1 0
86177 1 0
27114 1 0
28115 1 0
28116 1 0
29117 1 6
31118 1 0
31119 1 0
31120 1 0
32121 1 0
32122 1 0
33123 1 0
33124 1 0
34125 1 6
36126 1 6
38127 1 6
42129 1 6
43130 1 0
44131 1 1
46132 1 1
48133 1 0
48134 1 0
49135 1 6
50136 1 0
51137 1 1
52138 1 0
53139 1 6
55140 1 6
57141 1 0
57142 1 0
58143 1 1
59144 1 0
60145 1 1
61146 1 0
62147 1 1
63148 1 0
64149 1 1
66150 1 6
68151 1 1
69152 1 0
69153 1 0
70154 1 0
71155 1 1
72156 1 0
73157 1 1
74158 1 0
75159 1 6
76160 1 0
41128 1 0
78161 1 0
78162 1 0
78163 1 0
79164 1 0
79165 1 0
79166 1 0
80167 1 6
81168 1 0
81169 1 0
82170 1 0
82171 1 0
84172 1 0
84173 1 0
84174 1 0
7 95 1 6
8 96 1 0
8 97 1 0
10 98 1 0
10 99 1 0
10100 1 0
11101 1 0
11102 1 0
11103 1 0
12104 1 1
16105 1 0
17106 1 0
19107 1 0
20108 1 0
21109 1 0
22110 1 0
23111 1 0
24112 1 1
25113 1 0
M END
3D SDF for NP0073887 ((+)-Isotheasaponin B1)
Mrv1652304282221062D
89 98 0 0 1 0 999 V2000
9.4142 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8267 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4142 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5892 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1767 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5892 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3517 -1.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9392 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1142 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1142 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9392 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3517 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1767 -0.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0904 0.6365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5267 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4642 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8767 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4642 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6392 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2267 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6392 -0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9395 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6104 -0.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 -2.3274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4017 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 -3.7563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1642 -3.7563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7517 -3.0418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1642 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7517 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4858 -0.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7233 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3108 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4858 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5721 -3.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1313 -2.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 -3.7563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0733 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 -5.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 -5.1852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3852 -4.3802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4014 -3.4182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7012 -2.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 -2.7620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9532 -3.2470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0395 -4.0674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7931 -4.4030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3351 -3.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 -3.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -4.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6526 -3.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 -3.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4634 -4.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 -5.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 -5.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2267 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2892 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0279 -0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0017 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5892 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0017 1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8267 1.2450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5892 1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8267 -0.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6517 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0642 -0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6517 -0.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8892 -0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3017 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1267 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5392 0.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3642 0.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7767 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3642 -0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5392 -0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1138 -2.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4430 -3.1519 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 1 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
10 9 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
4 14 1 0 0 0 0
14 15 1 1 0 0 0
12 16 1 1 0 0 0
11 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 6 0 0 0
19 20 1 0 0 0 0
10 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 6 0 0 0
28 27 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
28 33 1 0 0 0 0
33 34 1 1 0 0 0
35 34 1 1 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
35 40 1 0 0 0 0
40 41 1 6 0 0 0
39 42 1 1 0 0 0
38 43 1 1 0 0 0
37 44 1 1 0 0 0
44 45 1 0 0 0 0
32 46 1 6 0 0 0
47 46 1 6 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
51 52 1 0 0 0 0
47 52 1 0 0 0 0
52 53 1 1 0 0 0
54 53 1 1 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
54 59 1 0 0 0 0
57 60 1 6 0 0 0
56 61 1 1 0 0 0
55 62 1 6 0 0 0
51 63 1 6 0 0 0
50 64 1 6 0 0 0
31 65 1 1 0 0 0
30 66 1 6 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
20 69 1 6 0 0 0
11 70 1 6 0 0 0
4 71 1 6 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
3 76 1 1 0 0 0
2 77 1 6 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
78 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
82 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
M END
> <DATABASE_ID>
NP0073887
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]1CC(C)(C)[C@@H](OC(=O)\C=C\C1=CC=CC=C1)[C@@H]2O
> <INCHI_IDENTIFIER>
InChI=1S/C63H92O26/c1-28(65)82-27-63-31(22-58(2,3)52(51(63)77)85-39(69)17-14-29-12-10-9-11-13-29)30-15-16-36-60(6)20-19-38(59(4,5)35(60)18-21-61(36,7)62(30,8)23-37(63)68)84-57-50(89-55-45(75)43(73)42(72)34(24-64)83-55)47(46(76)48(87-57)53(78)79)86-56-49(41(71)33(67)26-81-56)88-54-44(74)40(70)32(66)25-80-54/h9-15,17,31-38,40-52,54-57,64,66-68,70-77H,16,18-27H2,1-8H3,(H,78,79)/b17-14+/t31-,32+,33-,34+,35-,36+,37+,38-,40-,41?,42-,43-,44+,45+,46-,47-,48-,49+,50+,51-,52-,54-,55-,56-,57+,60-,61+,62+,63-/m0/s1
> <INCHI_KEY>
KOQFKNITQTWNHB-OWNBHEKJSA-N
> <FORMULA>
C63H92O26
> <MOLECULAR_WEIGHT>
1265.403
> <EXACT_MASS>
1264.587683082
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
181
> <JCHEM_AVERAGE_POLARIZABILITY>
134.31506784700477
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.81
> <JCHEM_LOGP>
0.7143693643333378
> <ALOGPS_LOGS>
-3.77
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.9119426126771
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302064331221935
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791
> <JCHEM_POLAR_SURFACE_AREA>
406.5
> <JCHEM_REFRACTIVITY>
304.23530000000017
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.13e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0073887 ((+)-Isotheasaponin B1)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 17.573 -4.344 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 18.343 -3.011 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 17.573 -1.677 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 16.033 -1.677 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 15.263 -3.011 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 16.033 -4.344 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.723 -3.011 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 12.953 -4.344 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 11.413 -4.344 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 10.643 -3.011 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.413 -1.677 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.953 -1.677 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 13.723 -0.343 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 15.263 -0.343 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 15.102 1.188 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 12.183 -0.343 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.643 -0.343 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.103 -0.343 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.333 -1.677 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.103 -3.011 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.333 -4.344 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.793 -4.344 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.023 -3.011 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.793 -1.677 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 5.487 -0.861 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.739 -0.138 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 4.483 -3.011 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 3.713 -4.344 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 4.483 -5.678 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 3.713 -7.012 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.173 -7.012 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 1.403 -5.678 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.173 -4.344 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 1.403 -3.011 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.137 -3.011 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.907 -1.677 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.447 -1.677 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.217 -3.011 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -2.447 -4.344 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.907 -4.344 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.068 -5.876 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -3.978 -4.505 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -4.757 -3.011 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.217 -0.343 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.447 0.990 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -0.137 -5.678 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -0.907 -7.012 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.137 -8.345 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -0.907 -9.679 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.447 -9.679 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.586 -8.176 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.616 -6.381 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.176 -4.991 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -4.892 -5.156 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.646 -6.061 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.807 -7.593 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.214 -8.219 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.226 -6.704 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -6.299 -5.782 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -3.677 -8.119 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -4.951 -6.562 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -5.186 -6.061 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -4.598 -9.008 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -3.217 -11.013 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 1.403 -8.345 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 4.483 -8.345 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 3.713 -9.679 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 6.023 -8.345 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 9.873 -4.344 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 11.252 -0.145 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 16.803 -0.343 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 16.033 0.990 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 16.803 2.324 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 18.343 2.324 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 16.033 3.658 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 18.343 -0.343 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 19.883 -3.011 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 20.653 -1.677 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 19.883 -0.343 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 22.193 -1.677 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 22.963 -0.343 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 24.503 -0.343 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 25.273 0.990 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 26.813 0.990 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 27.583 -0.343 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 26.813 -1.677 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 25.273 -1.677 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 18.879 -5.160 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 17.627 -5.883 0.000 0.00 0.00 C+0 CONECT 1 2 6 88 89 CONECT 2 1 3 77 CONECT 3 2 4 76 CONECT 4 3 5 14 71 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 12 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 20 CONECT 11 10 12 17 70 CONECT 12 11 7 13 16 CONECT 13 12 14 CONECT 14 13 4 15 CONECT 15 14 CONECT 16 12 CONECT 17 11 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 10 21 69 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 27 CONECT 24 23 19 25 26 CONECT 25 24 CONECT 26 24 CONECT 27 23 28 CONECT 28 27 29 33 CONECT 29 28 30 CONECT 30 29 31 66 CONECT 31 30 32 65 CONECT 32 31 33 46 CONECT 33 32 28 34 CONECT 34 33 35 CONECT 35 34 36 40 CONECT 36 35 37 CONECT 37 36 38 44 CONECT 38 37 39 43 CONECT 39 38 40 42 CONECT 40 39 35 41 CONECT 41 40 CONECT 42 39 CONECT 43 38 CONECT 44 37 45 CONECT 45 44 CONECT 46 32 47 CONECT 47 46 48 52 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 64 CONECT 51 50 52 63 CONECT 52 51 47 53 CONECT 53 52 54 CONECT 54 53 55 59 CONECT 55 54 56 62 CONECT 56 55 57 61 CONECT 57 56 58 60 CONECT 58 57 59 CONECT 59 58 54 CONECT 60 57 CONECT 61 56 CONECT 62 55 CONECT 63 51 CONECT 64 50 CONECT 65 31 CONECT 66 30 67 68 CONECT 67 66 CONECT 68 66 CONECT 69 20 CONECT 70 11 CONECT 71 4 72 CONECT 72 71 73 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 CONECT 76 3 CONECT 77 2 78 CONECT 78 77 79 80 CONECT 79 78 CONECT 80 78 81 CONECT 81 80 82 CONECT 82 81 83 87 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 82 CONECT 88 1 CONECT 89 1 MASTER 0 0 0 0 0 0 0 0 89 0 196 0 END SMILES for NP0073887 ((+)-Isotheasaponin B1)CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]1CC(C)(C)[C@@H](OC(=O)\C=C\C1=CC=CC=C1)[C@@H]2O INCHI for NP0073887 ((+)-Isotheasaponin B1)InChI=1S/C63H92O26/c1-28(65)82-27-63-31(22-58(2,3)52(51(63)77)85-39(69)17-14-29-12-10-9-11-13-29)30-15-16-36-60(6)20-19-38(59(4,5)35(60)18-21-61(36,7)62(30,8)23-37(63)68)84-57-50(89-55-45(75)43(73)42(72)34(24-64)83-55)47(46(76)48(87-57)53(78)79)86-56-49(41(71)33(67)26-81-56)88-54-44(74)40(70)32(66)25-80-54/h9-15,17,31-38,40-52,54-57,64,66-68,70-77H,16,18-27H2,1-8H3,(H,78,79)/b17-14+/t31-,32+,33-,34+,35-,36+,37+,38-,40-,41?,42-,43-,44+,45+,46-,47-,48-,49+,50+,51-,52-,54-,55-,56-,57+,60-,61+,62+,63-/m0/s1 3D Structure for NP0073887 ((+)-Isotheasaponin B1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H92O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1265.4030 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1264.58768 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-10-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]1CC(C)(C)[C@@H](OC(=O)\C=C\C1=CC=CC=C1)[C@@H]2O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H92O26/c1-28(65)82-27-63-31(22-58(2,3)52(51(63)77)85-39(69)17-14-29-12-10-9-11-13-29)30-15-16-36-60(6)20-19-38(59(4,5)35(60)18-21-61(36,7)62(30,8)23-37(63)68)84-57-50(89-55-45(75)43(73)42(72)34(24-64)83-55)47(46(76)48(87-57)53(78)79)86-56-49(41(71)33(67)26-81-56)88-54-44(74)40(70)32(66)25-80-54/h9-15,17,31-38,40-52,54-57,64,66-68,70-77H,16,18-27H2,1-8H3,(H,78,79)/b17-14+/t31-,32+,33-,34+,35-,36+,37+,38-,40-,41?,42-,43-,44+,45+,46-,47-,48-,49+,50+,51-,52-,54-,55-,56-,57+,60-,61+,62+,63-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KOQFKNITQTWNHB-OWNBHEKJSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
