Showing NP-Card for Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester (NP0335213)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 00:34:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 00:34:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335213 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335213 (Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)
Mrv2104 05262303062D
75 83 0 0 0 0 999 V2000
3.1857 4.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 6.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 6.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1025 3.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9591 2.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6584 3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2867 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6735 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3880 3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3880 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6735 1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8156 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2446 2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8156 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 3.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2446 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8170 3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6748 3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6146 4.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 2.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4712 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9591 3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2446 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5314 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3291 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6748 3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3880 3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1025 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3291 5.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0422 3.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3893 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3893 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 6.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6146 6.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6748 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 5.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4712 5.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5314 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9001 5.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0422 5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9604 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 3.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3473 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 3.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 5.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1025 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9590 3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6735 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8169 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3893 4.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2459 3.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0435 4.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 2.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0435 6.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 3.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1038 3.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1037 1.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 7.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6146 7.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6748 0.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 6.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1598 0.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0652 -0.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 2.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9001 5.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 2.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 4.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9603 2.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1856 6.3478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3277 4.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2459 1.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 3.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
11 10 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
21 1 1 0 0 0 0
22 8 2 0 0 0 0
23 16 1 0 0 0 0
23 22 1 0 0 0 0
24 17 1 0 0 0 0
25 19 1 0 0 0 0
26 20 1 0 0 0 0
27 18 1 0 0 0 0
28 9 1 0 0 0 0
29 10 1 0 0 0 0
30 25 1 0 0 0 0
31 26 1 0 0 0 0
32 27 1 0 0 0 0
33 32 1 0 0 0 0
35 30 1 0 0 0 0
36 33 1 0 0 0 0
37 34 1 0 0 0 0
38 21 1 0 0 0 0
38 34 1 0 0 0 0
39 31 1 0 0 0 0
40 24 1 0 0 0 0
41 35 1 0 0 0 0
42 37 1 0 0 0 0
43 36 1 0 0 0 0
44 39 1 0 0 0 0
47 2 1 0 0 0 0
47 3 1 0 0 0 0
47 12 1 0 0 0 0
47 16 1 0 0 0 0
48 4 1 0 0 0 0
48 17 1 0 0 0 0
48 28 1 0 0 0 0
48 29 1 0 0 0 0
49 5 1 0 0 0 0
49 13 1 0 0 0 0
49 22 1 0 0 0 0
50 6 1 0 0 0 0
50 11 1 0 0 0 0
50 28 1 0 0 0 0
50 49 1 0 0 0 0
51 7 1 0 0 0 0
51 29 1 0 0 0 0
51 40 1 0 0 0 0
51 45 1 0 0 0 0
52 14 1 0 0 0 0
52 15 1 0 0 0 0
52 23 1 0 0 0 0
52 46 1 0 0 0 0
53 18 1 0 0 0 0
54 24 1 0 0 0 0
55 25 1 0 0 0 0
56 26 1 0 0 0 0
57 30 1 0 0 0 0
58 31 1 0 0 0 0
59 32 1 0 0 0 0
60 33 1 0 0 0 0
61 34 1 0 0 0 0
62 35 1 0 0 0 0
63 36 1 0 0 0 0
64 37 1 0 0 0 0
65 45 2 0 0 0 0
66 45 1 0 0 0 0
67 46 2 0 0 0 0
68 19 1 0 0 0 0
68 41 1 0 0 0 0
69 20 1 0 0 0 0
69 44 1 0 0 0 0
70 21 1 0 0 0 0
70 42 1 0 0 0 0
71 27 1 0 0 0 0
71 43 1 0 0 0 0
72 38 1 0 0 0 0
72 41 1 0 0 0 0
73 39 1 0 0 0 0
73 42 1 0 0 0 0
74 40 1 0 0 0 0
74 43 1 0 0 0 0
75 44 1 0 0 0 0
75 46 1 0 0 0 0
M END
3D MOL for NP0335213 (Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)3D SDF for NP0335213 (Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)
Mrv2104 05262303062D
75 83 0 0 0 0 999 V2000
3.1857 4.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9998 6.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 6.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1025 3.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9591 2.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6584 3.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2867 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6735 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3880 3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3880 1.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6735 1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8156 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2446 2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8156 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 3.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2446 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8170 3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6748 3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6146 4.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 2.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4712 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9591 3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2446 4.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5314 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3291 5.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6748 3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3880 3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1025 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3291 5.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0422 3.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3893 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3893 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 6.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6146 6.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6748 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 5.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4712 5.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5314 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9001 5.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0422 5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9604 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 3.4602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3473 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 3.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 5.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1025 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9590 3.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6735 2.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8169 1.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3893 4.2853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2459 3.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0435 4.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 2.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0435 6.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 3.8727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1038 3.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.1037 1.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 7.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6146 7.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6748 0.5727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3278 6.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1598 0.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0652 -0.0096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 2.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9001 5.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3867 2.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 4.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9603 2.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1856 6.3478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3277 4.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2459 1.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 3.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
11 10 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
21 1 1 0 0 0 0
22 8 2 0 0 0 0
23 16 1 0 0 0 0
23 22 1 0 0 0 0
24 17 1 0 0 0 0
25 19 1 0 0 0 0
26 20 1 0 0 0 0
27 18 1 0 0 0 0
28 9 1 0 0 0 0
29 10 1 0 0 0 0
30 25 1 0 0 0 0
31 26 1 0 0 0 0
32 27 1 0 0 0 0
33 32 1 0 0 0 0
35 30 1 0 0 0 0
36 33 1 0 0 0 0
37 34 1 0 0 0 0
38 21 1 0 0 0 0
38 34 1 0 0 0 0
39 31 1 0 0 0 0
40 24 1 0 0 0 0
41 35 1 0 0 0 0
42 37 1 0 0 0 0
43 36 1 0 0 0 0
44 39 1 0 0 0 0
47 2 1 0 0 0 0
47 3 1 0 0 0 0
47 12 1 0 0 0 0
47 16 1 0 0 0 0
48 4 1 0 0 0 0
48 17 1 0 0 0 0
48 28 1 0 0 0 0
48 29 1 0 0 0 0
49 5 1 0 0 0 0
49 13 1 0 0 0 0
49 22 1 0 0 0 0
50 6 1 0 0 0 0
50 11 1 0 0 0 0
50 28 1 0 0 0 0
50 49 1 0 0 0 0
51 7 1 0 0 0 0
51 29 1 0 0 0 0
51 40 1 0 0 0 0
51 45 1 0 0 0 0
52 14 1 0 0 0 0
52 15 1 0 0 0 0
52 23 1 0 0 0 0
52 46 1 0 0 0 0
53 18 1 0 0 0 0
54 24 1 0 0 0 0
55 25 1 0 0 0 0
56 26 1 0 0 0 0
57 30 1 0 0 0 0
58 31 1 0 0 0 0
59 32 1 0 0 0 0
60 33 1 0 0 0 0
61 34 1 0 0 0 0
62 35 1 0 0 0 0
63 36 1 0 0 0 0
64 37 1 0 0 0 0
65 45 2 0 0 0 0
66 45 1 0 0 0 0
67 46 2 0 0 0 0
68 19 1 0 0 0 0
68 41 1 0 0 0 0
69 20 1 0 0 0 0
69 44 1 0 0 0 0
70 21 1 0 0 0 0
70 42 1 0 0 0 0
71 27 1 0 0 0 0
71 43 1 0 0 0 0
72 38 1 0 0 0 0
72 41 1 0 0 0 0
73 39 1 0 0 0 0
73 42 1 0 0 0 0
74 40 1 0 0 0 0
74 43 1 0 0 0 0
75 44 1 0 0 0 0
75 46 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335213
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C52H82O23/c1-21-38(72-41-35(62)30(57)25(55)19-68-41)34(61)37(64)42(70-21)73-39-31(58)26(56)20-69-44(39)75-46(67)52-14-12-47(2,3)16-23(52)22-8-9-28-48(4)17-24(54)40(74-43-36(63)33(60)32(59)27(18-53)71-43)51(7,45(65)66)29(48)10-11-50(28,6)49(22,5)13-15-52/h8,21,23-44,53-64H,9-20H2,1-7H3,(H,65,66)
> <INCHI_KEY>
VHMKOKUNAPLSBJ-UHFFFAOYNA-N
> <FORMULA>
C52H82O23
> <MOLECULAR_WEIGHT>
1075.205
> <EXACT_MASS>
1074.5246889
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
109.97861234928476
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
> <JCHEM_LOGP>
-0.5613727543333336
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.77477028510096
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.223743908146082
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726867523491866
> <JCHEM_POLAR_SURFACE_AREA>
370.97000000000014
> <JCHEM_REFRACTIVITY>
252.90560000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0335213 (Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)PDB for NP0335213 (Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 5.947 8.769 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.733 11.489 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.713 11.489 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -11.391 6.459 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.390 4.149 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.696 6.348 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -11.735 1.429 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.724 7.999 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -10.058 7.229 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -10.058 2.609 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.724 3.379 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.389 9.539 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.057 4.919 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.389 7.999 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.723 5.689 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -6.057 9.539 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -12.725 5.689 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -18.060 7.229 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.614 8.769 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.612 4.149 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.613 9.539 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.390 7.229 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.057 7.999 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -14.059 4.919 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.948 9.539 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.946 4.919 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -18.060 5.689 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -10.058 5.689 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -11.391 3.379 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.948 11.079 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 1.945 6.459 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -19.393 4.919 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -19.393 3.379 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 3.279 11.849 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.614 11.849 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -18.060 2.609 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 1.946 11.079 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4.613 11.079 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.612 7.229 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -14.059 3.379 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 7.280 11.079 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 1.945 9.539 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -16.726 3.379 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.722 6.459 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -13.715 1.429 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.389 6.459 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.723 10.309 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -11.391 4.919 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.390 5.689 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.724 4.919 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -12.725 2.609 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.723 7.229 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -19.393 7.999 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -15.392 5.689 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 11.281 8.769 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 3.279 4.149 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 11.281 11.849 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 3.279 7.229 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -20.727 5.689 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -20.727 2.609 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 3.279 13.389 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 8.614 13.389 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -18.060 1.069 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 0.612 11.849 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -15.232 1.697 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -13.188 -0.018 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -3.389 4.919 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 7.280 9.539 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -0.722 4.919 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 3.279 8.769 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -16.726 4.919 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 5.946 11.849 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 0.612 8.769 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -15.392 2.609 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -2.056 7.229 0.000 0.00 0.00 O+0 CONECT 1 21 CONECT 2 47 CONECT 3 47 CONECT 4 48 CONECT 5 49 CONECT 6 50 CONECT 7 51 CONECT 8 9 22 CONECT 9 8 28 CONECT 10 11 29 CONECT 11 10 50 CONECT 12 14 47 CONECT 13 15 49 CONECT 14 12 52 CONECT 15 13 52 CONECT 16 23 47 CONECT 17 24 48 CONECT 18 27 53 CONECT 19 25 68 CONECT 20 26 69 CONECT 21 1 38 70 CONECT 22 8 23 49 CONECT 23 16 22 52 CONECT 24 17 40 54 CONECT 25 19 30 55 CONECT 26 20 31 56 CONECT 27 18 32 71 CONECT 28 9 48 50 CONECT 29 10 48 51 CONECT 30 25 35 57 CONECT 31 26 39 58 CONECT 32 27 33 59 CONECT 33 32 36 60 CONECT 34 37 38 61 CONECT 35 30 41 62 CONECT 36 33 43 63 CONECT 37 34 42 64 CONECT 38 21 34 72 CONECT 39 31 44 73 CONECT 40 24 51 74 CONECT 41 35 68 72 CONECT 42 37 70 73 CONECT 43 36 71 74 CONECT 44 39 69 75 CONECT 45 51 65 66 CONECT 46 52 67 75 CONECT 47 2 3 12 16 CONECT 48 4 17 28 29 CONECT 49 5 13 22 50 CONECT 50 6 11 28 49 CONECT 51 7 29 40 45 CONECT 52 14 15 23 46 CONECT 53 18 CONECT 54 24 CONECT 55 25 CONECT 56 26 CONECT 57 30 CONECT 58 31 CONECT 59 32 CONECT 60 33 CONECT 61 34 CONECT 62 35 CONECT 63 36 CONECT 64 37 CONECT 65 45 CONECT 66 45 CONECT 67 46 CONECT 68 19 41 CONECT 69 20 44 CONECT 70 21 42 CONECT 71 27 43 CONECT 72 38 41 CONECT 73 39 42 CONECT 74 40 43 CONECT 75 44 46 MASTER 0 0 0 0 0 0 0 0 75 0 166 0 END 3D PDB for NP0335213 (Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)SMILES for NP0335213 (Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O INCHI for NP0335213 (Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)InChI=1/C52H82O23/c1-21-38(72-41-35(62)30(57)25(55)19-68-41)34(61)37(64)42(70-21)73-39-31(58)26(56)20-69-44(39)75-46(67)52-14-12-47(2,3)16-23(52)22-8-9-28-48(4)17-24(54)40(74-43-36(63)33(60)32(59)27(18-53)71-43)51(7,45(65)66)29(48)10-11-50(28,6)49(22,5)13-15-52/h8,21,23-44,53-64H,9-20H2,1-7H3,(H,65,66) Structure for NP0335213 (Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester)
3D Structure for NP0335213 (Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C52H82O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1075.2050 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1074.52469 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC4(C)C2(C)CC3)C(O)=O)C(O)C(O)C1OC1OCC(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C52H82O23/c1-21-38(72-41-35(62)30(57)25(55)19-68-41)34(61)37(64)42(70-21)73-39-31(58)26(56)20-69-44(39)75-46(67)52-14-12-47(2,3)16-23(52)22-8-9-28-48(4)17-24(54)40(74-43-36(63)33(60)32(59)27(18-53)71-43)51(7,45(65)66)29(48)10-11-50(28,6)49(22,5)13-15-52/h8,21,23-44,53-64H,9-20H2,1-7H3,(H,65,66) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VHMKOKUNAPLSBJ-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
