Showing NP-Card for Heterophylliin E (NP0334025)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-09 21:43:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-09 21:43:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0334025 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Heterophylliin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Isolated from the leaf of Corylus heterophylla (Siberian filbert). Heterophylliin E is found in nuts. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0334025 (Heterophylliin E)
Mrv1652305221920392D
71 78 0 0 1 0 999 V2000
0.2282 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6025 -0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 -4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5057 -4.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 -4.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8306 -0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1108 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 -1.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 -3.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 -4.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5937 -4.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9941 1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3684 -1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8072 -4.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6464 -3.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3661 -5.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 -1.2087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0714 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7287 -2.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0977 -4.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 -4.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6426 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4858 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5013 -3.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0127 -3.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8374 -2.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4620 -3.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2384 -3.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2415 -1.8219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1827 -5.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 -2.0253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4070 -2.3319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6551 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 -0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5907 -5.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2097 -3.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1240 -1.0053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1115 2.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0169 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8465 -5.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4207 -3.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0189 -6.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4085 1.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2517 -2.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2346 -4.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1534 -2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9548 -3.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2308 -3.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6047 -3.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 -2.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3036 0.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8598 0.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2243 -6.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9773 -4.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 -2.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 -0.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 -0.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8163 -5.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5157 -2.7757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2896 -3.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7725 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2680 -3.7964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 -1.5514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3589 -2.6385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9895 -1.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0555 -2.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8899 -1.3119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 1 2 0 0 0 0
8 2 1 0 0 0 0
9 3 2 0 0 0 0
10 4 2 0 0 0 0
11 5 2 0 0 0 0
12 6 1 0 0 0 0
13 1 1 0 0 0 0
14 2 2 0 0 0 0
15 3 1 0 0 0 0
16 4 1 0 0 0 0
17 5 1 0 0 0 0
18 6 1 0 0 0 0
19 7 1 0 0 0 0
20 9 1 0 0 0 0
21 10 1 0 0 0 0
21 20 1 0 0 0 0
22 11 1 0 0 0 0
23 12 1 0 0 0 0
23 22 1 0 0 0 0
24 13 2 0 0 0 0
24 14 1 0 0 0 0
25 15 2 0 0 0 0
26 16 2 0 0 0 0
27 17 2 0 0 0 0
28 20 2 0 0 0 0
28 25 1 0 0 0 0
29 21 2 0 0 0 0
29 26 1 0 0 0 0
30 22 2 0 0 0 0
30 27 1 0 0 0 0
32 18 1 0 0 0 0
32 23 2 0 0 0 0
33 19 1 0 0 0 0
34 31 1 0 0 0 0
34 33 1 0 0 0 0
35 8 1 0 0 0 0
36 9 1 0 0 0 0
37 11 1 0 0 0 0
38 10 1 0 0 0 0
39 12 1 0 0 0 0
40 31 1 0 0 0 0
41 13 1 0 0 0 0
42 14 1 0 0 0 0
43 15 1 0 0 0 0
44 16 1 0 0 0 0
45 17 1 0 0 0 0
46 18 2 0 0 0 0
47 24 1 0 0 0 0
48 25 1 0 0 0 0
49 26 1 0 0 0 0
50 27 1 0 0 0 0
51 28 1 0 0 0 0
52 29 1 0 0 0 0
53 30 1 0 0 0 0
31 54 1 1 0 0 0
55 35 2 0 0 0 0
56 36 2 0 0 0 0
57 37 2 0 0 0 0
58 38 2 0 0 0 0
59 39 2 0 0 0 0
60 7 1 0 0 0 0
60 36 1 0 0 0 0
61 19 1 0 0 0 0
61 40 1 0 0 0 0
62 32 1 0 0 0 0
62 37 1 0 0 0 0
63 33 1 0 0 0 0
63 38 1 0 0 0 0
34 64 1 6 0 0 0
64 39 1 0 0 0 0
65 35 1 0 0 0 0
40 65 1 6 0 0 0
66 12 1 0 0 0 0
19 67 1 1 0 0 0
31 68 1 6 0 0 0
33 69 1 6 0 0 0
34 70 1 1 0 0 0
40 71 1 1 0 0 0
M END
3D SDF for NP0334025 (Heterophylliin E)
Mrv1652305221920392D
71 78 0 0 1 0 999 V2000
0.2282 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7593 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6025 -0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 -4.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5057 -4.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 -4.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8306 -0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1108 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 -1.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 -3.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 -4.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5937 -4.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9941 1.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3684 -1.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8072 -4.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6464 -3.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3661 -5.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2904 -1.2087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0714 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7287 -2.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0977 -4.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 -4.6567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6426 1.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4858 -1.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5013 -3.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0127 -3.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8374 -2.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4620 -3.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2384 -3.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2415 -1.8219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1827 -5.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 -2.0253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4070 -2.3319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6551 0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 -0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5907 -5.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2097 -3.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 -3.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1240 -1.0053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1115 2.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0169 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8465 -5.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4207 -3.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0189 -6.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4085 1.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2517 -2.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2346 -4.3559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1534 -2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9548 -3.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2308 -3.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6047 -3.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 -2.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3036 0.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8598 0.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2243 -6.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9773 -4.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1248 -2.9451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 -0.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6419 -0.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8163 -5.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5157 -2.7757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2896 -3.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7725 -0.4953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2680 -3.7964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0408 -1.5514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3589 -2.6385 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9895 -1.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0555 -2.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8899 -1.3119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 1 2 0 0 0 0
8 2 1 0 0 0 0
9 3 2 0 0 0 0
10 4 2 0 0 0 0
11 5 2 0 0 0 0
12 6 1 0 0 0 0
13 1 1 0 0 0 0
14 2 2 0 0 0 0
15 3 1 0 0 0 0
16 4 1 0 0 0 0
17 5 1 0 0 0 0
18 6 1 0 0 0 0
19 7 1 0 0 0 0
20 9 1 0 0 0 0
21 10 1 0 0 0 0
21 20 1 0 0 0 0
22 11 1 0 0 0 0
23 12 1 0 0 0 0
23 22 1 0 0 0 0
24 13 2 0 0 0 0
24 14 1 0 0 0 0
25 15 2 0 0 0 0
26 16 2 0 0 0 0
27 17 2 0 0 0 0
28 20 2 0 0 0 0
28 25 1 0 0 0 0
29 21 2 0 0 0 0
29 26 1 0 0 0 0
30 22 2 0 0 0 0
30 27 1 0 0 0 0
32 18 1 0 0 0 0
32 23 2 0 0 0 0
33 19 1 0 0 0 0
34 31 1 0 0 0 0
34 33 1 0 0 0 0
35 8 1 0 0 0 0
36 9 1 0 0 0 0
37 11 1 0 0 0 0
38 10 1 0 0 0 0
39 12 1 0 0 0 0
40 31 1 0 0 0 0
41 13 1 0 0 0 0
42 14 1 0 0 0 0
43 15 1 0 0 0 0
44 16 1 0 0 0 0
45 17 1 0 0 0 0
46 18 2 0 0 0 0
47 24 1 0 0 0 0
48 25 1 0 0 0 0
49 26 1 0 0 0 0
50 27 1 0 0 0 0
51 28 1 0 0 0 0
52 29 1 0 0 0 0
53 30 1 0 0 0 0
31 54 1 1 0 0 0
55 35 2 0 0 0 0
56 36 2 0 0 0 0
57 37 2 0 0 0 0
58 38 2 0 0 0 0
59 39 2 0 0 0 0
60 7 1 0 0 0 0
60 36 1 0 0 0 0
61 19 1 0 0 0 0
61 40 1 0 0 0 0
62 32 1 0 0 0 0
62 37 1 0 0 0 0
63 33 1 0 0 0 0
63 38 1 0 0 0 0
34 64 1 6 0 0 0
64 39 1 0 0 0 0
65 35 1 0 0 0 0
40 65 1 6 0 0 0
66 12 1 0 0 0 0
19 67 1 1 0 0 0
31 68 1 6 0 0 0
33 69 1 6 0 0 0
34 70 1 1 0 0 0
40 71 1 1 0 0 0
M END
> <DATABASE_ID>
NP0334025
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]C1(CC(=O)C2=C1C1=C(O)C(O)=C(O)C=C1C(=O)O2)C(=O)O[C@]1([H])[C@@]([H])(O)[C@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@]2([H])COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C40H28O25/c41-13-1-8(2-14(42)24(13)47)35(55)65-40-31(54)34(64-39(59)12-6-18(46)32-23(12)22-11(37(57)62-32)5-17(45)27(50)30(22)53)33-19(61-40)7-60-36(56)9-3-15(43)25(48)28(51)20(9)21-10(38(58)63-33)4-16(44)26(49)29(21)52/h1-5,12,19,31,33-34,40-45,47-54H,6-7H2/t12?,19-,31-,33-,34-,40+/m1/s1
> <INCHI_KEY>
AQPVGKAQOQGNBT-STDHGLENSA-N
> <FORMULA>
C40H28O25
> <MOLECULAR_WEIGHT>
908.6353
> <EXACT_MASS>
908.091966446
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
93
> <JCHEM_AVERAGE_POLARIZABILITY>
81.69657038639748
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate
> <ALOGPS_LOGP>
3.03
> <JCHEM_LOGP>
2.1740498893333333
> <ALOGPS_LOGS>
-2.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.388910599684263
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.584351111961479
> <JCHEM_PKA_STRONGEST_BASIC>
-6.1733818880770075
> <JCHEM_POLAR_SURFACE_AREA>
420.79
> <JCHEM_REFRACTIVITY>
205.83420000000018
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.02e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 7,8,9-trihydroxy-3,5-dioxo-1H,2H-cyclopenta[c]isochromene-1-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0334025 (Heterophylliin E)HEADER PROTEIN 22-MAY-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 22-MAY-19 0 HETATM 1 C UNK 0 0.426 2.696 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.417 0.220 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.591 -1.304 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.738 -7.552 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.544 -8.616 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.004 -9.047 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 3.417 -1.092 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.207 1.172 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.381 -2.256 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.665 -6.014 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.099 -9.147 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.108 -7.974 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.856 3.269 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.847 0.792 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 10.021 -1.877 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 7.107 -8.258 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.807 -7.099 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.683 -10.429 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 2.409 -2.256 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.600 -3.781 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.960 -5.181 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.916 -8.161 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.470 -8.693 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 3.066 2.317 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 10.240 -3.401 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 8.402 -7.425 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.624 -6.113 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 9.030 -4.353 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 8.329 -5.887 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.178 -6.644 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.451 -3.401 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.208 -10.210 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.189 -3.781 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.760 -4.353 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.223 0.600 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 6.372 -1.092 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.836 -10.665 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 4.125 -6.014 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.889 -6.450 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.232 -1.877 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 2.075 4.793 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 4.058 -0.160 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 11.232 -0.925 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 7.180 -9.796 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -8.252 -6.567 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 0.035 -11.791 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 4.496 2.889 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 11.670 -3.973 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 9.771 -8.131 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -5.886 -4.595 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 9.249 -5.877 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 9.764 -6.446 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -2.995 -5.658 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -1.880 -3.973 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -2.433 1.552 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 7.205 0.203 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -6.019 -11.651 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 3.691 -7.492 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -2.100 -5.498 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 4.895 -0.658 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 1.198 -1.304 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -3.390 -11.196 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 2.829 -5.181 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 0.541 -5.877 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -1.442 -0.925 0.000 0.00 0.00 O+0 HETATM 66 H UNK 0 -2.367 -7.087 0.000 0.00 0.00 H+0 HETATM 67 H UNK 0 3.809 -2.896 0.000 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.670 -4.925 0.000 0.00 0.00 H+0 HETATM 69 H UNK 0 3.714 -3.561 0.000 0.00 0.00 H+0 HETATM 70 H UNK 0 1.970 -5.305 0.000 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.661 -2.449 0.000 0.00 0.00 H+0 CONECT 1 8 13 CONECT 2 8 14 CONECT 3 9 15 CONECT 4 10 16 CONECT 5 11 17 CONECT 6 12 18 CONECT 7 19 60 CONECT 8 1 2 35 CONECT 9 3 20 36 CONECT 10 4 21 38 CONECT 11 5 22 37 CONECT 12 6 23 39 66 CONECT 13 1 24 41 CONECT 14 2 24 42 CONECT 15 3 25 43 CONECT 16 4 26 44 CONECT 17 5 27 45 CONECT 18 6 32 46 CONECT 19 7 33 61 67 CONECT 20 9 21 28 CONECT 21 10 20 29 CONECT 22 11 23 30 CONECT 23 12 22 32 CONECT 24 13 14 47 CONECT 25 15 28 48 CONECT 26 16 29 49 CONECT 27 17 30 50 CONECT 28 20 25 51 CONECT 29 21 26 52 CONECT 30 22 27 53 CONECT 31 34 40 54 68 CONECT 32 18 23 62 CONECT 33 19 34 63 69 CONECT 34 31 33 64 70 CONECT 35 8 55 65 CONECT 36 9 56 60 CONECT 37 11 57 62 CONECT 38 10 58 63 CONECT 39 12 59 64 CONECT 40 31 61 65 71 CONECT 41 13 CONECT 42 14 CONECT 43 15 CONECT 44 16 CONECT 45 17 CONECT 46 18 CONECT 47 24 CONECT 48 25 CONECT 49 26 CONECT 50 27 CONECT 51 28 CONECT 52 29 CONECT 53 30 CONECT 54 31 CONECT 55 35 CONECT 56 36 CONECT 57 37 CONECT 58 38 CONECT 59 39 CONECT 60 7 36 CONECT 61 19 40 CONECT 62 32 37 CONECT 63 33 38 CONECT 64 34 39 CONECT 65 35 40 CONECT 66 12 CONECT 67 19 CONECT 68 31 CONECT 69 33 CONECT 70 34 CONECT 71 40 MASTER 0 0 0 0 0 0 0 0 71 0 156 0 END SMILES for NP0334025 (Heterophylliin E)[H]C1(CC(=O)C2=C1C1=C(O)C(O)=C(O)C=C1C(=O)O2)C(=O)O[C@]1([H])[C@@]([H])(O)[C@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@]2([H])COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]12[H] INCHI for NP0334025 (Heterophylliin E)InChI=1S/C40H28O25/c41-13-1-8(2-14(42)24(13)47)35(55)65-40-31(54)34(64-39(59)12-6-18(46)32-23(12)22-11(37(57)62-32)5-17(45)27(50)30(22)53)33-19(61-40)7-60-36(56)9-3-15(43)25(48)28(51)20(9)21-10(38(58)63-33)4-16(44)26(49)29(21)52/h1-5,12,19,31,33-34,40-45,47-54H,6-7H2/t12?,19-,31-,33-,34-,40+/m1/s1 3D Structure for NP0334025 (Heterophylliin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C40H28O25 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 908.6353 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 908.09197 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 7,8,9-trihydroxy-3,5-dioxo-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 7,8,9-trihydroxy-3,5-dioxo-1H,2H-cyclopenta[c]isochromene-1-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C1(CC(=O)C2=C1C1=C(O)C(O)=C(O)C=C1C(=O)O2)C(=O)O[C@]1([H])[C@@]([H])(O)[C@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@]2([H])COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]12[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C40H28O25/c41-13-1-8(2-14(42)24(13)47)35(55)65-40-31(54)34(64-39(59)12-6-18(46)32-23(12)22-11(37(57)62-32)5-17(45)27(50)30(22)53)33-19(61-40)7-60-36(56)9-3-15(43)25(48)28(51)20(9)21-10(38(58)63-33)4-16(44)26(49)29(21)52/h1-5,12,19,31,33-34,40-45,47-54H,6-7H2/t12?,19-,31-,33-,34-,40+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AQPVGKAQOQGNBT-STDHGLENSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cyanogenic glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| 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 | FDB018810 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 14824939 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
