Showing NP-Card for Aurasperone H (NP0014415)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:35:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014415 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Aurasperone H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Aurasperone H is found in Aspergillus. Aurasperone H was first documented in 2016 (PMID: 26179399). Based on a literature review very few articles have been published on Aurasperone H. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014415 (Aurasperone H)
Mrv1652306242119553D
75 80 0 0 0 0 999 V2000
-0.1486 6.4010 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0476 5.0225 0.1675 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9787 4.0971 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2964 4.4266 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3116 3.4621 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6059 3.8595 -0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8873 5.2306 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9720 2.1400 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9279 1.1426 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2357 1.3762 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5404 -0.1956 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5015 -1.1896 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7012 -0.8768 -0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0909 -2.4927 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 -2.8073 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3832 -4.2277 0.7751 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0465 -4.9035 -0.5379 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2560 -4.8467 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -4.4165 -1.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9021 -1.8250 0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2409 -0.5467 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 0.4438 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1214 0.1602 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 0.1426 1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2913 0.3957 2.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1704 0.3845 4.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9298 -0.1199 2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3669 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1131 -0.6349 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9811 -0.8834 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2513 -1.1358 0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1306 -1.3790 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5713 -1.6599 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7039 -1.3727 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3488 -1.1063 -2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9606 -1.1010 -3.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 -0.8549 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1296 -0.5932 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 -0.5623 -2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3059 -0.3504 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 -0.0890 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 -0.0666 -1.6818 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0558 -1.2153 -2.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6606 1.7594 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6869 2.7646 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 6.8438 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 6.8715 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6985 6.6598 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 5.4656 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6349 5.7597 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9623 5.3651 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2411 5.5867 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8453 2.0999 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8260 -3.3082 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5119 -4.3455 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2104 -4.8171 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 -5.9827 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 -5.2610 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0669 -5.5654 -2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4645 -3.8374 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3030 -3.9373 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7204 0.6559 4.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9359 1.1389 4.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4508 -0.6428 4.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 -0.1328 3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4886 -0.6490 2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7278 -1.3223 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8000 -2.7299 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2364 -1.0487 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3769 -1.5668 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8451 -0.6695 -3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1398 -1.2059 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 -2.1246 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1033 -1.1675 -3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3380 2.4782 0.4678 H 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
5 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
15 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 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
32 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
22 44 1 0 0 0 0
44 45 2 0 0 0 0
45 3 1 0 0 0 0
44 8 1 0 0 0 0
21 11 1 0 0 0 0
41 23 1 0 0 0 0
40 28 1 0 0 0 0
37 30 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
1 48 1 0 0 0 0
4 49 1 0 0 0 0
7 50 1 0 0 0 0
7 51 1 0 0 0 0
7 52 1 0 0 0 0
10 53 1 0 0 0 0
14 54 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 57 1 1 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
19 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
29 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
39 71 1 0 0 0 0
43 72 1 0 0 0 0
43 73 1 0 0 0 0
43 74 1 0 0 0 0
45 75 1 0 0 0 0
M END
3D MOL for NP0014415 (Aurasperone H)
RDKit 3D
75 80 0 0 0 0 0 0 0 0999 V2000
-0.1486 6.4010 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0476 5.0225 0.1675 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9787 4.0971 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2964 4.4266 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3116 3.4621 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6059 3.8595 -0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8873 5.2306 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9720 2.1400 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9279 1.1426 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2357 1.3762 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5404 -0.1956 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5015 -1.1896 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7012 -0.8768 -0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0909 -2.4927 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 -2.8073 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3832 -4.2277 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0465 -4.9035 -0.5379 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2560 -4.8467 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -4.4165 -1.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9021 -1.8250 0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2409 -0.5467 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 0.4438 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1214 0.1602 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 0.1426 1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2913 0.3957 2.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1704 0.3845 4.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9298 -0.1199 2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3669 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1131 -0.6349 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9811 -0.8834 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2513 -1.1358 0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1306 -1.3790 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5713 -1.6599 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7039 -1.3727 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3488 -1.1063 -2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9606 -1.1010 -3.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 -0.8549 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1296 -0.5932 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 -0.5623 -2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3059 -0.3504 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 -0.0890 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 -0.0666 -1.6818 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0558 -1.2153 -2.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6606 1.7594 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6869 2.7646 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 6.8438 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 6.8715 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6985 6.6598 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 5.4656 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6349 5.7597 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9623 5.3651 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2411 5.5867 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8453 2.0999 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8260 -3.3082 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5119 -4.3455 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2104 -4.8171 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 -5.9827 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 -5.2610 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0669 -5.5654 -2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4645 -3.8374 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3030 -3.9373 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7204 0.6559 4.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9359 1.1389 4.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4508 -0.6428 4.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 -0.1328 3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4886 -0.6490 2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7278 -1.3223 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8000 -2.7299 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2364 -1.0487 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3769 -1.5668 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8451 -0.6695 -3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1398 -1.2059 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 -2.1246 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1033 -1.1675 -3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3380 2.4782 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
5 8 2 0
8 9 1 0
9 10 1 0
9 11 2 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
15 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
24 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 2 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 2 0
38 39 1 0
38 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
22 44 1 0
44 45 2 0
45 3 1 0
44 8 1 0
21 11 1 0
41 23 1 0
40 28 1 0
37 30 1 0
1 46 1 0
1 47 1 0
1 48 1 0
4 49 1 0
7 50 1 0
7 51 1 0
7 52 1 0
10 53 1 0
14 54 1 0
16 55 1 0
16 56 1 0
17 57 1 1
18 58 1 0
18 59 1 0
18 60 1 0
19 61 1 0
26 62 1 0
26 63 1 0
26 64 1 0
27 65 1 0
29 66 1 0
33 67 1 0
33 68 1 0
33 69 1 0
34 70 1 0
39 71 1 0
43 72 1 0
43 73 1 0
43 74 1 0
45 75 1 0
M END
3D SDF for NP0014415 (Aurasperone H)
Mrv1652306242119553D
75 80 0 0 0 0 999 V2000
-0.1486 6.4010 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0476 5.0225 0.1675 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9787 4.0971 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2964 4.4266 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3116 3.4621 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6059 3.8595 -0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8873 5.2306 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9720 2.1400 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9279 1.1426 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2357 1.3762 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5404 -0.1956 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5015 -1.1896 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7012 -0.8768 -0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0909 -2.4927 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 -2.8073 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3832 -4.2277 0.7751 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0465 -4.9035 -0.5379 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2560 -4.8467 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -4.4165 -1.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9021 -1.8250 0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2409 -0.5467 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 0.4438 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1214 0.1602 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 0.1426 1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2913 0.3957 2.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1704 0.3845 4.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9298 -0.1199 2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3669 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1131 -0.6349 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9811 -0.8834 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2513 -1.1358 0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1306 -1.3790 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5713 -1.6599 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7039 -1.3727 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3488 -1.1063 -2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9606 -1.1010 -3.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 -0.8549 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1296 -0.5932 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 -0.5623 -2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3059 -0.3504 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 -0.0890 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 -0.0666 -1.6818 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0558 -1.2153 -2.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6606 1.7594 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6869 2.7646 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 6.8438 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 6.8715 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6985 6.6598 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 5.4656 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6349 5.7597 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9623 5.3651 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2411 5.5867 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8453 2.0999 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8260 -3.3082 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5119 -4.3455 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2104 -4.8171 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 -5.9827 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 -5.2610 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0669 -5.5654 -2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4645 -3.8374 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3030 -3.9373 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7204 0.6559 4.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9359 1.1389 4.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4508 -0.6428 4.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 -0.1328 3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4886 -0.6490 2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7278 -1.3223 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8000 -2.7299 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2364 -1.0487 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3769 -1.5668 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8451 -0.6695 -3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1398 -1.2059 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 -2.1246 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1033 -1.1675 -3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3380 2.4782 0.4678 H 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
5 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
15 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
24 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 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
32 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
22 44 1 0 0 0 0
44 45 2 0 0 0 0
45 3 1 0 0 0 0
44 8 1 0 0 0 0
21 11 1 0 0 0 0
41 23 1 0 0 0 0
40 28 1 0 0 0 0
37 30 1 0 0 0 0
1 46 1 0 0 0 0
1 47 1 0 0 0 0
1 48 1 0 0 0 0
4 49 1 0 0 0 0
7 50 1 0 0 0 0
7 51 1 0 0 0 0
7 52 1 0 0 0 0
10 53 1 0 0 0 0
14 54 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 57 1 1 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
19 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
29 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
39 71 1 0 0 0 0
43 72 1 0 0 0 0
43 73 1 0 0 0 0
43 74 1 0 0 0 0
45 75 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014415
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=O)C([H])=C(OC2=C(C2=C([H])C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C12)C1=C(OC([H])([H])[H])C([H])=C2C([H])=C3OC(=C([H])C(=O)C3=C(O[H])C2=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C34H30O11/c1-14(35)7-18-12-21(37)29-32(39)26-19(11-17(40-3)13-23(26)42-5)27(34(29)45-18)30-22(41-4)9-16-10-24-28(20(36)8-15(2)44-24)31(38)25(16)33(30)43-6/h8-14,35,38-39H,7H2,1-6H3/t14-/m1/s1
> <INCHI_KEY>
FEUIXQJXKYASCV-UHFFFAOYSA-N
> <FORMULA>
C34H30O11
> <MOLECULAR_WEIGHT>
614.603
> <EXACT_MASS>
614.178811786
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
64.82339949945046
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-hydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-2-[(2R)-2-hydroxypropyl]-6,8-dimethoxy-4H-benzo[g]chromen-4-one
> <ALOGPS_LOGP>
4.06
> <JCHEM_LOGP>
4.887848689
> <ALOGPS_LOGS>
-5.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.0284190685332355
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.41398534526032
> <JCHEM_PKA_STRONGEST_BASIC>
-2.569311021057781
> <JCHEM_POLAR_SURFACE_AREA>
150.20999999999998
> <JCHEM_REFRACTIVITY>
166.8355
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.34e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-7-yl}-2-[(2R)-2-hydroxypropyl]-6,8-dimethoxybenzo[g]chromen-4-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014415 (Aurasperone H)
RDKit 3D
75 80 0 0 0 0 0 0 0 0999 V2000
-0.1486 6.4010 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0476 5.0225 0.1675 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9787 4.0971 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2964 4.4266 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3116 3.4621 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6059 3.8595 -0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8873 5.2306 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9720 2.1400 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9279 1.1426 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2357 1.3762 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5404 -0.1956 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5015 -1.1896 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7012 -0.8768 -0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0909 -2.4927 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 -2.8073 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3832 -4.2277 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0465 -4.9035 -0.5379 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2560 -4.8467 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -4.4165 -1.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9021 -1.8250 0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2409 -0.5467 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 0.4438 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1214 0.1602 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 0.1426 1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2913 0.3957 2.9969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1704 0.3845 4.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9298 -0.1199 2.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3669 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1131 -0.6349 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9811 -0.8834 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2513 -1.1358 0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1306 -1.3790 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5713 -1.6599 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7039 -1.3727 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3488 -1.1063 -2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9606 -1.1010 -3.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 -0.8549 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1296 -0.5932 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 -0.5623 -2.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3059 -0.3504 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 -0.0890 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4817 -0.0666 -1.6818 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0558 -1.2153 -2.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6606 1.7594 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6869 2.7646 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 6.8438 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8689 6.8715 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6985 6.6598 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 5.4656 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6349 5.7597 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9623 5.3651 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2411 5.5867 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8453 2.0999 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8260 -3.3082 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5119 -4.3455 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2104 -4.8171 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8676 -5.9827 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 -5.2610 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0669 -5.5654 -2.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4645 -3.8374 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3030 -3.9373 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7204 0.6559 4.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9359 1.1389 4.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4508 -0.6428 4.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2973 -0.1328 3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4886 -0.6490 2.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7278 -1.3223 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8000 -2.7299 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2364 -1.0487 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3769 -1.5668 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8451 -0.6695 -3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1398 -1.2059 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 -2.1246 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1033 -1.1675 -3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3380 2.4782 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 1 0
5 8 2 0
8 9 1 0
9 10 1 0
9 11 2 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
15 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
24 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 2 0
34 35 1 0
35 36 2 0
35 37 1 0
37 38 2 0
38 39 1 0
38 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
22 44 1 0
44 45 2 0
45 3 1 0
44 8 1 0
21 11 1 0
41 23 1 0
40 28 1 0
37 30 1 0
1 46 1 0
1 47 1 0
1 48 1 0
4 49 1 0
7 50 1 0
7 51 1 0
7 52 1 0
10 53 1 0
14 54 1 0
16 55 1 0
16 56 1 0
17 57 1 1
18 58 1 0
18 59 1 0
18 60 1 0
19 61 1 0
26 62 1 0
26 63 1 0
26 64 1 0
27 65 1 0
29 66 1 0
33 67 1 0
33 68 1 0
33 69 1 0
34 70 1 0
39 71 1 0
43 72 1 0
43 73 1 0
43 74 1 0
45 75 1 0
M END
PDB for NP0014415 (Aurasperone H)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -0.149 6.401 -0.001 0.00 0.00 C+0 HETATM 2 O UNK 0 0.048 5.022 0.168 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.979 4.097 0.120 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.296 4.427 -0.097 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.312 3.462 -0.140 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.606 3.860 -0.360 0.00 0.00 O+0 HETATM 7 C UNK 0 -4.887 5.231 -0.539 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.972 2.140 0.043 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.928 1.143 0.012 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.236 1.376 -0.194 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.540 -0.196 0.202 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.502 -1.190 0.170 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.701 -0.877 -0.028 0.00 0.00 O+0 HETATM 14 C UNK 0 -4.091 -2.493 0.361 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.766 -2.807 0.577 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.383 -4.228 0.775 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.046 -4.904 -0.538 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.256 -4.847 -1.432 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.902 -4.417 -1.123 0.00 0.00 O+0 HETATM 20 O UNK 0 -1.902 -1.825 0.596 0.00 0.00 O+0 HETATM 21 C UNK 0 -2.241 -0.547 0.419 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.283 0.444 0.450 0.00 0.00 C+0 HETATM 23 C UNK 0 0.121 0.160 0.674 0.00 0.00 C+0 HETATM 24 C UNK 0 0.598 0.143 1.964 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.291 0.396 2.997 0.00 0.00 O+0 HETATM 26 C UNK 0 0.170 0.385 4.336 0.00 0.00 C+0 HETATM 27 C UNK 0 1.930 -0.120 2.236 0.00 0.00 C+0 HETATM 28 C UNK 0 2.777 -0.367 1.157 0.00 0.00 C+0 HETATM 29 C UNK 0 4.113 -0.635 1.336 0.00 0.00 C+0 HETATM 30 C UNK 0 4.981 -0.883 0.280 0.00 0.00 C+0 HETATM 31 O UNK 0 6.251 -1.136 0.487 0.00 0.00 O+0 HETATM 32 C UNK 0 7.131 -1.379 -0.449 0.00 0.00 C+0 HETATM 33 C UNK 0 8.571 -1.660 -0.127 0.00 0.00 C+0 HETATM 34 C UNK 0 6.704 -1.373 -1.756 0.00 0.00 C+0 HETATM 35 C UNK 0 5.349 -1.106 -2.023 0.00 0.00 C+0 HETATM 36 O UNK 0 4.961 -1.101 -3.220 0.00 0.00 O+0 HETATM 37 C UNK 0 4.452 -0.855 -1.017 0.00 0.00 C+0 HETATM 38 C UNK 0 3.130 -0.593 -1.248 0.00 0.00 C+0 HETATM 39 O UNK 0 2.606 -0.562 -2.494 0.00 0.00 O+0 HETATM 40 C UNK 0 2.306 -0.350 -0.133 0.00 0.00 C+0 HETATM 41 C UNK 0 0.979 -0.089 -0.403 0.00 0.00 C+0 HETATM 42 O UNK 0 0.482 -0.067 -1.682 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.056 -1.215 -2.346 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.661 1.759 0.264 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.687 2.765 0.296 0.00 0.00 C+0 HETATM 46 H UNK 0 -0.696 6.844 0.854 0.00 0.00 H+0 HETATM 47 H UNK 0 0.869 6.872 -0.117 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.699 6.660 -0.920 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.550 5.466 -0.239 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.635 5.760 0.407 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.962 5.365 -0.777 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.241 5.587 -1.382 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.845 2.100 -0.353 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.826 -3.308 0.342 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.512 -4.346 1.453 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.210 -4.817 1.228 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.868 -5.983 -0.312 0.00 0.00 H+0 HETATM 58 H UNK 0 -4.113 -5.261 -0.864 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.067 -5.565 -2.275 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.465 -3.837 -1.821 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.303 -3.937 -0.501 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.720 0.656 4.971 0.00 0.00 H+0 HETATM 63 H UNK 0 0.936 1.139 4.543 0.00 0.00 H+0 HETATM 64 H UNK 0 0.451 -0.643 4.658 0.00 0.00 H+0 HETATM 65 H UNK 0 2.297 -0.133 3.241 0.00 0.00 H+0 HETATM 66 H UNK 0 4.489 -0.649 2.351 0.00 0.00 H+0 HETATM 67 H UNK 0 8.728 -1.322 0.918 0.00 0.00 H+0 HETATM 68 H UNK 0 8.800 -2.730 -0.158 0.00 0.00 H+0 HETATM 69 H UNK 0 9.236 -1.049 -0.760 0.00 0.00 H+0 HETATM 70 H UNK 0 7.377 -1.567 -2.598 0.00 0.00 H+0 HETATM 71 H UNK 0 2.845 -0.670 -3.403 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.140 -1.206 -2.173 0.00 0.00 H+0 HETATM 73 H UNK 0 0.397 -2.125 -1.910 0.00 0.00 H+0 HETATM 74 H UNK 0 0.103 -1.167 -3.444 0.00 0.00 H+0 HETATM 75 H UNK 0 0.338 2.478 0.468 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 CONECT 3 2 4 45 CONECT 4 3 5 49 CONECT 5 4 6 8 CONECT 6 5 7 CONECT 7 6 50 51 52 CONECT 8 5 9 44 CONECT 9 8 10 11 CONECT 10 9 53 CONECT 11 9 12 21 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 54 CONECT 15 14 16 20 CONECT 16 15 17 55 56 CONECT 17 16 18 19 57 CONECT 18 17 58 59 60 CONECT 19 17 61 CONECT 20 15 21 CONECT 21 20 22 11 CONECT 22 21 23 44 CONECT 23 22 24 41 CONECT 24 23 25 27 CONECT 25 24 26 CONECT 26 25 62 63 64 CONECT 27 24 28 65 CONECT 28 27 29 40 CONECT 29 28 30 66 CONECT 30 29 31 37 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 67 68 69 CONECT 34 32 35 70 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 30 CONECT 38 37 39 40 CONECT 39 38 71 CONECT 40 38 41 28 CONECT 41 40 42 23 CONECT 42 41 43 CONECT 43 42 72 73 74 CONECT 44 22 45 8 CONECT 45 44 3 75 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 4 CONECT 50 7 CONECT 51 7 CONECT 52 7 CONECT 53 10 CONECT 54 14 CONECT 55 16 CONECT 56 16 CONECT 57 17 CONECT 58 18 CONECT 59 18 CONECT 60 18 CONECT 61 19 CONECT 62 26 CONECT 63 26 CONECT 64 26 CONECT 65 27 CONECT 66 29 CONECT 67 33 CONECT 68 33 CONECT 69 33 CONECT 70 34 CONECT 71 39 CONECT 72 43 CONECT 73 43 CONECT 74 43 CONECT 75 45 MASTER 0 0 0 0 0 0 0 0 75 0 160 0 END SMILES for NP0014415 (Aurasperone H)[H]OC1=C2C(=O)C([H])=C(OC2=C(C2=C([H])C(OC([H])([H])[H])=C([H])C(OC([H])([H])[H])=C12)C1=C(OC([H])([H])[H])C([H])=C2C([H])=C3OC(=C([H])C(=O)C3=C(O[H])C2=C1OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H] INCHI for NP0014415 (Aurasperone H)InChI=1S/C34H30O11/c1-14(35)7-18-12-21(37)29-32(39)26-19(11-17(40-3)13-23(26)42-5)27(34(29)45-18)30-22(41-4)9-16-10-24-28(20(36)8-15(2)44-24)31(38)25(16)33(30)43-6/h8-14,35,38-39H,7H2,1-6H3/t14-/m1/s1 3D Structure for NP0014415 (Aurasperone H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C34H30O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 614.6030 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 614.17881 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-hydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxo-4H-benzo[g]chromen-7-yl}-2-[(2R)-2-hydroxypropyl]-6,8-dimethoxy-4H-benzo[g]chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-hydroxy-10-{5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-7-yl}-2-[(2R)-2-hydroxypropyl]-6,8-dimethoxybenzo[g]chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(OC)=C2C(O)=C3C(=O)C=C(CC(C)O)OC3=C(C2=C1)C1=C(OC)C2=C(O)C3=C(OC(C)=CC3=O)C=C2C=C1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C34H30O11/c1-14(35)7-18-12-21(37)29-32(39)26-19(11-17(40-3)13-23(26)42-5)27(34(29)45-18)30-22(41-4)9-16-10-24-28(20(36)8-15(2)44-24)31(38)25(16)33(30)43-6/h8-14,35,38-39H,7H2,1-6H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FEUIXQJXKYASCV-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA014120 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 58196675 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587018 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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