Showing NP-Card for Punicacortein D (NP0049339)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 21:10:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 21:10:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0049339 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Punicacortein D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Punicacortein D is found in Terminalia citrina. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0049339 (Punicacortein D)
Mrv0541 02241219282D
78 88 0 0 0 0 999 V2000
1.2916 -1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 -1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8315 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 0.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2843 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2843 0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 1.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2843 2.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 1.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 -0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 -0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1464 1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1464 1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 2.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 3.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 3.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 4.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 4.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 4.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 3.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 5.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2884 4.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3985 3.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2843 3.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4238 1.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4251 -0.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7114 -1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7114 -2.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -2.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 -2.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 -1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4264 -1.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4264 -2.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -3.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5683 0.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7595 1.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5712 3.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 3.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0065 1.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4579 -1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0730 -2.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1642 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 -4.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9515 -4.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 -3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 -3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5258 -4.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 -4.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 -4.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -4.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 -4.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6015 -4.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 -3.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -3.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3508 -4.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5244 -5.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 -5.6748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9515 -5.6748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6015 -5.6748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4264 -4.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 -2.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -2.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5290 -1.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6491 -2.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 -1.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8416 -3.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6289 -0.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 76 1 0 0 0 0
2 3 1 0 0 0 0
2 74 1 0 0 0 0
3 64 1 0 0 0 0
3 78 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
6 53 1 0 0 0 0
7 50 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
10 11 2 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
15 16 1 0 0 0 0
15 23 2 0 0 0 0
16 17 1 0 0 0 0
16 33 2 0 0 0 0
18 19 1 0 0 0 0
18 45 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
36 37 2 0 0 0 0
36 41 1 0 0 0 0
37 38 1 0 0 0 0
37 42 1 0 0 0 0
38 39 2 0 0 0 0
38 43 1 0 0 0 0
39 40 1 0 0 0 0
39 44 1 0 0 0 0
40 41 2 0 0 0 0
41 51 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
54 55 1 0 0 0 0
54 56 2 0 0 0 0
54 60 1 0 0 0 0
55 61 2 0 0 0 0
55 65 1 0 0 0 0
56 57 1 0 0 0 0
56 72 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
58 66 1 0 0 0 0
59 60 2 0 0 0 0
59 67 1 0 0 0 0
60 68 1 0 0 0 0
61 62 1 0 0 0 0
61 69 1 0 0 0 0
62 63 2 0 0 0 0
62 70 1 0 0 0 0
63 64 1 0 0 0 0
63 71 1 0 0 0 0
64 65 2 0 0 0 0
65 73 1 0 0 0 0
72 76 1 0 0 0 0
72 77 2 0 0 0 0
73 75 2 0 0 0 0
73 74 1 0 0 0 0
M END
3D SDF for NP0049339 (Punicacortein D)
Mrv0541 02241219282D
78 88 0 0 0 0 999 V2000
1.2916 -1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 -1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8315 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1166 0.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 -0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7100 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2843 -0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2843 0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 1.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2843 2.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 1.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 -0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 -0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 0.7320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1464 1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1464 1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 2.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 3.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 3.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 4.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 4.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 4.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5735 3.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 5.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2884 4.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3985 3.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2843 3.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4238 1.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4251 -0.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -1.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7114 -1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7114 -2.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -2.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 -2.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 -1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4264 -1.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4264 -2.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9965 -3.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5708 -1.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5683 0.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7595 1.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5712 3.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 3.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0065 1.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4579 -1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0730 -2.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1642 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 -4.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9515 -4.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 -3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 -3.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5258 -4.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 -4.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 -4.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -4.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 -4.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6015 -4.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1889 -3.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -3.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3508 -4.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5244 -5.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 -5.6748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9515 -5.6748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6015 -5.6748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4264 -4.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 -2.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3641 -2.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5290 -1.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6491 -2.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 -1.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8416 -3.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6289 -0.4845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 76 1 0 0 0 0
2 3 1 0 0 0 0
2 74 1 0 0 0 0
3 64 1 0 0 0 0
3 78 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
6 53 1 0 0 0 0
7 50 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
10 11 2 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
15 16 1 0 0 0 0
15 23 2 0 0 0 0
16 17 1 0 0 0 0
16 33 2 0 0 0 0
18 19 1 0 0 0 0
18 45 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
36 37 2 0 0 0 0
36 41 1 0 0 0 0
37 38 1 0 0 0 0
37 42 1 0 0 0 0
38 39 2 0 0 0 0
38 43 1 0 0 0 0
39 40 1 0 0 0 0
39 44 1 0 0 0 0
40 41 2 0 0 0 0
41 51 1 0 0 0 0
48 49 2 0 0 0 0
48 50 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
54 55 1 0 0 0 0
54 56 2 0 0 0 0
54 60 1 0 0 0 0
55 61 2 0 0 0 0
55 65 1 0 0 0 0
56 57 1 0 0 0 0
56 72 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
58 66 1 0 0 0 0
59 60 2 0 0 0 0
59 67 1 0 0 0 0
60 68 1 0 0 0 0
61 62 1 0 0 0 0
61 69 1 0 0 0 0
62 63 2 0 0 0 0
62 70 1 0 0 0 0
63 64 1 0 0 0 0
63 71 1 0 0 0 0
64 65 2 0 0 0 0
65 73 1 0 0 0 0
72 76 1 0 0 0 0
72 77 2 0 0 0 0
73 75 2 0 0 0 0
73 74 1 0 0 0 0
M END
> <DATABASE_ID>
NP0049339
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC4=C5C(C(=O)OC(C(O)=C2O)=C35)=C(C(O)=C4O)C2=C(C=C(O)C(O)=C2O)C(=O)OCC1O
> <INCHI_IDENTIFIER>
InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2
> <INCHI_KEY>
FESAEKUFXJFTFG-UHFFFAOYSA-N
> <FORMULA>
C48H28O30
> <MOLECULAR_WEIGHT>
1084.7179
> <EXACT_MASS>
1084.066539556
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
95.36849362308841
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
10-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.0²,⁷.0¹⁵,²⁰.0²¹,³⁰.0²⁴,²⁹.0²⁸,³³]pentatriaconta-1(27),2,4,6,15(20),16,18,21(30),22,24(29),28(33),34-dodecaene-8,14,26,31-tetrone
> <ALOGPS_LOGP>
3.03
> <JCHEM_LOGP>
2.9572521133333334
> <ALOGPS_LOGS>
-2.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.7941849668774905
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.117476566084966
> <JCHEM_PKA_STRONGEST_BASIC>
-4.8154709394293365
> <JCHEM_POLAR_SURFACE_AREA>
521.94
> <JCHEM_REFRACTIVITY>
247.52940000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.87e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
10-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.0²,⁷.0¹⁵,²⁰.0²¹,³⁰.0²⁴,²⁹.0²⁸,³³]pentatriaconta-1(27),2,4,6,15(20),16,18,21(30),22,24(29),28(33),34-dodecaene-8,14,26,31-tetrone
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0049339 (Punicacortein D)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 2.411 -2.072 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 3.951 -2.072 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 5.285 -1.302 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 3.951 0.591 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 2.411 0.591 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.641 -0.740 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.411 2.131 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.925 1.366 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.925 -0.173 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.593 -0.943 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.264 -0.173 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.264 1.366 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.593 2.134 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.937 2.134 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.937 3.666 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.264 4.431 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.593 3.666 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.932 -0.943 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.603 -0.173 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.603 1.366 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.273 2.134 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.273 3.671 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.603 4.436 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.603 5.976 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.268 6.746 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.268 8.286 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.603 9.056 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.937 8.286 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.937 6.746 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.603 10.596 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -4.272 9.056 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -4.477 6.746 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -4.264 5.971 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 -8.258 2.136 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 -8.260 -0.943 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.593 -2.483 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.928 -3.255 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -6.928 -4.798 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.593 -5.568 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.262 -4.798 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -4.262 -3.255 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -8.263 -2.486 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -8.263 -5.568 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -5.593 -7.108 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -2.932 -2.483 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 1.061 1.364 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 1.418 3.671 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 1.066 5.976 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 2.401 6.746 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 3.745 2.901 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.721 -3.255 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.003 -4.539 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 0.307 -1.510 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 2.103 -7.924 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 3.643 -7.924 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 1.333 -6.589 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.209 -6.589 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.981 -7.924 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.209 -9.261 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 1.333 -9.261 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 4.413 -9.258 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 5.953 -9.258 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 6.723 -7.924 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 5.953 -6.592 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 4.413 -6.592 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -2.521 -7.924 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -0.979 -10.596 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 2.103 -10.593 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 3.643 -10.593 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 6.723 -10.593 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 8.263 -7.924 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 2.103 -5.255 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 4.413 -5.052 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 4.721 -3.407 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 3.078 -4.282 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 1.641 -3.407 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 3.438 -6.024 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 6.774 -0.904 0.000 0.00 0.00 O+0 CONECT 1 2 6 76 CONECT 2 1 3 74 CONECT 3 2 64 78 CONECT 4 5 CONECT 5 4 6 7 CONECT 6 1 5 53 CONECT 7 5 50 CONECT 8 9 13 34 CONECT 9 8 10 35 CONECT 10 9 11 36 CONECT 11 10 12 18 CONECT 12 11 13 14 CONECT 13 8 12 17 CONECT 14 12 15 20 CONECT 15 14 16 23 CONECT 16 15 17 33 CONECT 17 13 16 CONECT 18 11 19 45 CONECT 19 18 20 CONECT 20 14 19 21 CONECT 21 20 22 46 CONECT 22 21 23 47 CONECT 23 15 22 24 CONECT 24 23 25 29 CONECT 25 24 26 48 CONECT 26 25 27 CONECT 27 26 28 30 CONECT 28 27 29 31 CONECT 29 24 28 32 CONECT 30 27 CONECT 31 28 CONECT 32 29 CONECT 33 16 CONECT 34 8 CONECT 35 9 CONECT 36 10 37 41 CONECT 37 36 38 42 CONECT 38 37 39 43 CONECT 39 38 40 44 CONECT 40 39 41 CONECT 41 36 40 51 CONECT 42 37 CONECT 43 38 CONECT 44 39 CONECT 45 18 CONECT 46 21 CONECT 47 22 CONECT 48 25 49 50 CONECT 49 48 CONECT 50 7 48 CONECT 51 41 52 53 CONECT 52 51 CONECT 53 6 51 CONECT 54 55 56 60 CONECT 55 54 61 65 CONECT 56 54 57 72 CONECT 57 56 58 CONECT 58 57 59 66 CONECT 59 58 60 67 CONECT 60 54 59 68 CONECT 61 55 62 69 CONECT 62 61 63 70 CONECT 63 62 64 71 CONECT 64 3 63 65 CONECT 65 55 64 73 CONECT 66 58 CONECT 67 59 CONECT 68 60 CONECT 69 61 CONECT 70 62 CONECT 71 63 CONECT 72 56 76 77 CONECT 73 65 75 74 CONECT 74 2 73 CONECT 75 73 CONECT 76 1 72 CONECT 77 72 CONECT 78 3 MASTER 0 0 0 0 0 0 0 0 78 0 176 0 END SMILES for NP0049339 (Punicacortein D)OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC4=C5C(C(=O)OC(C(O)=C2O)=C35)=C(C(O)=C4O)C2=C(C=C(O)C(O)=C2O)C(=O)OCC1O INCHI for NP0049339 (Punicacortein D)InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2 3D Structure for NP0049339 (Punicacortein D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C48H28O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1084.7179 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1084.06654 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 10-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.0²,⁷.0¹⁵,²⁰.0²¹,³⁰.0²⁴,²⁹.0²⁸,³³]pentatriaconta-1(27),2,4,6,15(20),16,18,21(30),22,24(29),28(33),34-dodecaene-8,14,26,31-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 10-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1(18),2,4,6(11),7,9-hexaen-14-yl}-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.0²,⁷.0¹⁵,²⁰.0²¹,³⁰.0²⁴,²⁹.0²⁸,³³]pentatriaconta-1(27),2,4,6,15(20),16,18,21(30),22,24(29),28(33),34-dodecaene-8,14,26,31-tetrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 103616-63-3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(C=C(O)C(O)=C1O)C(=O)OC2C1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)OC4=C5C(C(=O)OC(C(O)=C2O)=C35)=C(C(O)=C4O)C2=C(C=C(O)C(O)=C2O)C(=O)OCC1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FESAEKUFXJFTFG-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hydrolyzable tannins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB012877 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
