Showing NP-Card for Asteltoxin C (NP0014363)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:33:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014363 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Asteltoxin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Asteltoxin C is found in Metapochonia bulbillosa and Pochonia. Based on a literature review very few articles have been published on 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-3a,4,5-trimethyl-hexahydrofuro[2,3-b]furan-2-yl]hexa-1,3,5-trien-1-yl]-4-methoxy-5-methyl-2H-pyran-2-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014363 (Asteltoxin C)
Mrv1652306242119553D
57 59 0 0 0 0 999 V2000
10.2314 0.4469 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1175 0.0101 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8374 0.1737 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6545 0.7702 -1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3929 0.9456 -2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2122 1.4790 -3.4672 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 0.5463 -1.6676 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4456 -0.0200 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2561 -0.4372 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 -0.2376 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8878 -0.6658 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6653 -0.5079 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5214 -0.9364 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7419 -0.7889 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 -1.2400 0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2199 -0.2996 1.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2931 0.4507 1.5017 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0023 1.3625 0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1024 1.4828 -0.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8291 2.8004 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0098 0.3048 -0.0538 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5762 -0.2955 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0851 0.7583 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1754 -0.5821 0.7850 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9268 -1.3896 1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1479 -1.3826 0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8102 -0.8561 -1.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6924 -0.2170 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8186 -0.8593 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2583 -0.0436 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1741 0.1716 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1436 1.5313 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5319 1.1003 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3561 -0.9043 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 0.2307 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9607 -1.1364 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 -0.0406 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3782 -1.3998 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -0.3145 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6498 -2.2269 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7986 0.8930 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7896 1.4333 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7453 3.1724 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 3.5459 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8600 2.6957 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6530 0.5149 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0745 -1.1880 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6493 -0.5972 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7894 0.9653 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3131 -0.8036 2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1938 -2.1234 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6994 -1.9924 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4632 -2.4258 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5161 -1.6348 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8505 -0.7943 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1597 -0.3781 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5322 -1.9408 1.2954 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 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 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
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 1 0 0 0
21 24 1 0 0 0 0
24 25 1 1 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
8 28 2 0 0 0 0
28 29 1 0 0 0 0
28 3 1 0 0 0 0
26 15 1 0 0 0 0
24 17 1 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
4 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 1 0 0 0
17 41 1 1 0 0 0
19 42 1 6 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 6 0 0 0
27 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
M END
3D MOL for NP0014363 (Asteltoxin C)
RDKit 3D
57 59 0 0 0 0 0 0 0 0999 V2000
10.2314 0.4469 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1175 0.0101 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8374 0.1737 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6545 0.7702 -1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3929 0.9456 -2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2122 1.4790 -3.4672 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 0.5463 -1.6676 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4456 -0.0200 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2561 -0.4372 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 -0.2376 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8878 -0.6658 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6653 -0.5079 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5214 -0.9364 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7419 -0.7889 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 -1.2400 0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2199 -0.2996 1.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2931 0.4507 1.5017 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0023 1.3625 0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1024 1.4828 -0.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8291 2.8004 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0098 0.3048 -0.0538 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5762 -0.2955 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0851 0.7583 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1754 -0.5821 0.7850 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9268 -1.3896 1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1479 -1.3826 0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8102 -0.8561 -1.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6924 -0.2170 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8186 -0.8593 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2583 -0.0436 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1741 0.1716 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1436 1.5313 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5319 1.1003 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3561 -0.9043 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 0.2307 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9607 -1.1364 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 -0.0406 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3782 -1.3998 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -0.3145 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6498 -2.2269 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7986 0.8930 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7896 1.4333 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7453 3.1724 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 3.5459 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8600 2.6957 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6530 0.5149 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0745 -1.1880 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6493 -0.5972 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7894 0.9653 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3131 -0.8036 2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1938 -2.1234 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6994 -1.9924 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4632 -2.4258 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5161 -1.6348 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8505 -0.7943 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1597 -0.3781 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5322 -1.9408 1.2954 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 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
21 23 1 1
21 24 1 0
24 25 1 1
24 26 1 0
26 27 1 0
8 28 2 0
28 29 1 0
28 3 1 0
26 15 1 0
24 17 1 0
1 30 1 0
1 31 1 0
1 32 1 0
4 33 1 0
9 34 1 0
10 35 1 0
11 36 1 0
12 37 1 0
13 38 1 0
14 39 1 0
15 40 1 1
17 41 1 1
19 42 1 6
20 43 1 0
20 44 1 0
20 45 1 0
22 46 1 0
22 47 1 0
22 48 1 0
23 49 1 0
25 50 1 0
25 51 1 0
25 52 1 0
26 53 1 6
27 54 1 0
29 55 1 0
29 56 1 0
29 57 1 0
M END
3D SDF for NP0014363 (Asteltoxin C)
Mrv1652306242119553D
57 59 0 0 0 0 999 V2000
10.2314 0.4469 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1175 0.0101 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8374 0.1737 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6545 0.7702 -1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3929 0.9456 -2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2122 1.4790 -3.4672 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 0.5463 -1.6676 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4456 -0.0200 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2561 -0.4372 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 -0.2376 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8878 -0.6658 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6653 -0.5079 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5214 -0.9364 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7419 -0.7889 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 -1.2400 0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2199 -0.2996 1.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2931 0.4507 1.5017 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0023 1.3625 0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1024 1.4828 -0.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8291 2.8004 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0098 0.3048 -0.0538 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5762 -0.2955 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0851 0.7583 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1754 -0.5821 0.7850 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9268 -1.3896 1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1479 -1.3826 0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8102 -0.8561 -1.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6924 -0.2170 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8186 -0.8593 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2583 -0.0436 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1741 0.1716 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1436 1.5313 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5319 1.1003 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3561 -0.9043 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 0.2307 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9607 -1.1364 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 -0.0406 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3782 -1.3998 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -0.3145 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6498 -2.2269 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7986 0.8930 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7896 1.4333 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7453 3.1724 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 3.5459 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8600 2.6957 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6530 0.5149 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0745 -1.1880 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6493 -0.5972 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7894 0.9653 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3131 -0.8036 2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1938 -2.1234 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6994 -1.9924 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4632 -2.4258 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5161 -1.6348 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8505 -0.7943 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1597 -0.3781 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5322 -1.9408 1.2954 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 2 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 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
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 1 0 0 0
21 24 1 0 0 0 0
24 25 1 1 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
8 28 2 0 0 0 0
28 29 1 0 0 0 0
28 3 1 0 0 0 0
26 15 1 0 0 0 0
24 17 1 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
4 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 1 0 0 0
17 41 1 1 0 0 0
19 42 1 6 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 6 0 0 0
27 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014363
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]12C([H])([H])[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C1=C(C(OC([H])([H])[H])=C([H])C(=O)O1)C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C22H28O7/c1-13-15(28-18(23)12-17(13)26-5)10-8-6-7-9-11-16-19(24)21(3)20(29-16)27-14(2)22(21,4)25/h6-12,14,16,19-20,24-25H,1-5H3/b7-6+,10-8+,11-9+/t14-,16-,19+,20-,21+,22+/m1/s1
> <INCHI_KEY>
DTHZYTRJZMDQLM-QWMBVKPUSA-N
> <FORMULA>
C22H28O7
> <MOLECULAR_WEIGHT>
404.459
> <EXACT_MASS>
404.183503242
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
57
> <JCHEM_AVERAGE_POLARIZABILITY>
44.23565845549615
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-3a,4,5-trimethyl-hexahydrofuro[2,3-b]furan-2-yl]hexa-1,3,5-trien-1-yl]-4-methoxy-5-methyl-2H-pyran-2-one
> <ALOGPS_LOGP>
3.29
> <JCHEM_LOGP>
1.9562011586666657
> <ALOGPS_LOGS>
-3.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.83064731063211
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.13322235164636
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4783708290332322
> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002
> <JCHEM_REFRACTIVITY>
111.69320000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.83e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-3a,4,5-trimethyl-tetrahydrofuro[2,3-b]furan-2-yl]hexa-1,3,5-trien-1-yl]-4-methoxy-5-methylpyran-2-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014363 (Asteltoxin C)
RDKit 3D
57 59 0 0 0 0 0 0 0 0999 V2000
10.2314 0.4469 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1175 0.0101 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8374 0.1737 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6545 0.7702 -1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3929 0.9456 -2.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2122 1.4790 -3.4672 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3573 0.5463 -1.6676 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4456 -0.0200 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2561 -0.4372 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 -0.2376 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8878 -0.6658 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6653 -0.5079 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5214 -0.9364 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7419 -0.7889 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9329 -1.2400 0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2199 -0.2996 1.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2931 0.4507 1.5017 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0023 1.3625 0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1024 1.4828 -0.3096 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8291 2.8004 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0098 0.3048 -0.0538 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5762 -0.2955 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0851 0.7583 0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1754 -0.5821 0.7850 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9268 -1.3896 1.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1479 -1.3826 0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8102 -0.8561 -1.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6924 -0.2170 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8186 -0.8593 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2583 -0.0436 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1741 0.1716 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1436 1.5313 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5319 1.1003 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3561 -0.9043 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 0.2307 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9607 -1.1364 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 -0.0406 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3782 -1.3998 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -0.3145 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6498 -2.2269 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7986 0.8930 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7896 1.4333 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7453 3.1724 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 3.5459 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8600 2.6957 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6530 0.5149 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0745 -1.1880 -1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6493 -0.5972 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7894 0.9653 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3131 -0.8036 2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1938 -2.1234 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6994 -1.9924 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4632 -2.4258 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5161 -1.6348 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8505 -0.7943 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1597 -0.3781 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5322 -1.9408 1.2954 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 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
21 23 1 1
21 24 1 0
24 25 1 1
24 26 1 0
26 27 1 0
8 28 2 0
28 29 1 0
28 3 1 0
26 15 1 0
24 17 1 0
1 30 1 0
1 31 1 0
1 32 1 0
4 33 1 0
9 34 1 0
10 35 1 0
11 36 1 0
12 37 1 0
13 38 1 0
14 39 1 0
15 40 1 1
17 41 1 1
19 42 1 6
20 43 1 0
20 44 1 0
20 45 1 0
22 46 1 0
22 47 1 0
22 48 1 0
23 49 1 0
25 50 1 0
25 51 1 0
25 52 1 0
26 53 1 6
27 54 1 0
29 55 1 0
29 56 1 0
29 57 1 0
M END
PDB for NP0014363 (Asteltoxin C)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 10.231 0.447 -0.853 0.00 0.00 C+0 HETATM 2 O UNK 0 9.117 0.010 -0.100 0.00 0.00 O+0 HETATM 3 C UNK 0 7.837 0.174 -0.595 0.00 0.00 C+0 HETATM 4 C UNK 0 7.654 0.770 -1.837 0.00 0.00 C+0 HETATM 5 C UNK 0 6.393 0.946 -2.354 0.00 0.00 C+0 HETATM 6 O UNK 0 6.212 1.479 -3.467 0.00 0.00 O+0 HETATM 7 O UNK 0 5.357 0.546 -1.668 0.00 0.00 O+0 HETATM 8 C UNK 0 5.446 -0.020 -0.499 0.00 0.00 C+0 HETATM 9 C UNK 0 4.256 -0.437 0.205 0.00 0.00 C+0 HETATM 10 C UNK 0 3.076 -0.238 -0.351 0.00 0.00 C+0 HETATM 11 C UNK 0 1.888 -0.666 0.376 0.00 0.00 C+0 HETATM 12 C UNK 0 0.665 -0.508 -0.100 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.521 -0.936 0.627 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.742 -0.789 0.174 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.933 -1.240 0.946 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.220 -0.300 1.901 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.293 0.451 1.502 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.002 1.363 0.496 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.102 1.483 -0.310 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.829 2.800 -0.131 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.010 0.305 -0.054 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.576 -0.296 -1.281 0.00 0.00 C+0 HETATM 23 O UNK 0 -7.085 0.758 0.747 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.175 -0.582 0.785 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.927 -1.390 1.797 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.148 -1.383 0.052 0.00 0.00 C+0 HETATM 27 O UNK 0 -3.810 -0.856 -1.187 0.00 0.00 O+0 HETATM 28 C UNK 0 6.692 -0.217 0.060 0.00 0.00 C+0 HETATM 29 C UNK 0 6.819 -0.859 1.389 0.00 0.00 C+0 HETATM 30 H UNK 0 10.258 -0.044 -1.868 0.00 0.00 H+0 HETATM 31 H UNK 0 11.174 0.172 -0.356 0.00 0.00 H+0 HETATM 32 H UNK 0 10.144 1.531 -1.063 0.00 0.00 H+0 HETATM 33 H UNK 0 8.532 1.100 -2.402 0.00 0.00 H+0 HETATM 34 H UNK 0 4.356 -0.904 1.172 0.00 0.00 H+0 HETATM 35 H UNK 0 2.943 0.231 -1.324 0.00 0.00 H+0 HETATM 36 H UNK 0 1.961 -1.136 1.346 0.00 0.00 H+0 HETATM 37 H UNK 0 0.567 -0.041 -1.067 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.378 -1.400 1.591 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.851 -0.315 -0.809 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.650 -2.227 1.391 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.799 0.893 2.361 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.790 1.433 -1.378 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.745 3.172 0.916 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.323 3.546 -0.771 0.00 0.00 H+0 HETATM 45 H UNK 0 -6.860 2.696 -0.472 0.00 0.00 H+0 HETATM 46 H UNK 0 -6.653 0.515 -2.064 0.00 0.00 H+0 HETATM 47 H UNK 0 -6.074 -1.188 -1.661 0.00 0.00 H+0 HETATM 48 H UNK 0 -7.649 -0.597 -1.106 0.00 0.00 H+0 HETATM 49 H UNK 0 -6.789 0.965 1.665 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.313 -0.804 2.644 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.194 -2.123 2.240 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.699 -1.992 1.287 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.463 -2.426 -0.011 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.516 -1.635 -1.752 0.00 0.00 H+0 HETATM 55 H UNK 0 7.851 -0.794 1.764 0.00 0.00 H+0 HETATM 56 H UNK 0 6.160 -0.378 2.158 0.00 0.00 H+0 HETATM 57 H UNK 0 6.532 -1.941 1.295 0.00 0.00 H+0 CONECT 1 2 30 31 32 CONECT 2 1 3 CONECT 3 2 4 28 CONECT 4 3 5 33 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 CONECT 8 7 9 28 CONECT 9 8 10 34 CONECT 10 9 11 35 CONECT 11 10 12 36 CONECT 12 11 13 37 CONECT 13 12 14 38 CONECT 14 13 15 39 CONECT 15 14 16 26 40 CONECT 16 15 17 CONECT 17 16 18 24 41 CONECT 18 17 19 CONECT 19 18 20 21 42 CONECT 20 19 43 44 45 CONECT 21 19 22 23 24 CONECT 22 21 46 47 48 CONECT 23 21 49 CONECT 24 21 25 26 17 CONECT 25 24 50 51 52 CONECT 26 24 27 15 53 CONECT 27 26 54 CONECT 28 8 29 3 CONECT 29 28 55 56 57 CONECT 30 1 CONECT 31 1 CONECT 32 1 CONECT 33 4 CONECT 34 9 CONECT 35 10 CONECT 36 11 CONECT 37 12 CONECT 38 13 CONECT 39 14 CONECT 40 15 CONECT 41 17 CONECT 42 19 CONECT 43 20 CONECT 44 20 CONECT 45 20 CONECT 46 22 CONECT 47 22 CONECT 48 22 CONECT 49 23 CONECT 50 25 CONECT 51 25 CONECT 52 25 CONECT 53 26 CONECT 54 27 CONECT 55 29 CONECT 56 29 CONECT 57 29 MASTER 0 0 0 0 0 0 0 0 57 0 118 0 END SMILES for NP0014363 (Asteltoxin C)[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]12C([H])([H])[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C1=C(C(OC([H])([H])[H])=C([H])C(=O)O1)C([H])([H])[H] INCHI for NP0014363 (Asteltoxin C)InChI=1S/C22H28O7/c1-13-15(28-18(23)12-17(13)26-5)10-8-6-7-9-11-16-19(24)21(3)20(29-16)27-14(2)22(21,4)25/h6-12,14,16,19-20,24-25H,1-5H3/b7-6+,10-8+,11-9+/t14-,16-,19+,20-,21+,22+/m1/s1 3D Structure for NP0014363 (Asteltoxin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C22H28O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 404.4590 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 404.18350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-3a,4,5-trimethyl-hexahydrofuro[2,3-b]furan-2-yl]hexa-1,3,5-trien-1-yl]-4-methoxy-5-methyl-2H-pyran-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-3,4-dihydroxy-3a,4,5-trimethyl-tetrahydrofuro[2,3-b]furan-2-yl]hexa-1,3,5-trien-1-yl]-4-methoxy-5-methylpyran-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(=O)OC(\C=C\C=C\C=C\[C@H]2O[C@H]3O[C@H](C)[C@](C)(O)[C@@]3(C)[C@H]2O)=C1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C22H28O7/c1-13-15(28-18(23)12-17(13)26-5)10-8-6-7-9-11-16-19(24)21(3)20(29-16)27-14(2)22(21,4)25/h6-12,14,16,19-20,24-25H,1-5H3/b7-6+,10-8+,11-9+/t14-,16-,19+,20-,21+,22+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DTHZYTRJZMDQLM-QWMBVKPUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA017232 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29814025 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 75368719 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
