Showing NP-Card for Phomacin C (NP0003904)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:27:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003904 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Phomacin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Phomacin C is found in Phoma sp. Based on a literature review very few articles have been published on (3S,4S,6aS,10S,12S,15aR,15bR)-1,12-dihydroxy-10-(hydroxymethyl)-4,5,8-trimethyl-3-(2-methylpropyl)-3H,4H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0003904 (Phomacin C)
Mrv1652306242117513D
67 69 0 0 0 0 999 V2000
1.0016 -3.4913 -1.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 -2.6575 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6170 -2.2765 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 -1.4720 0.6750 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0115 -1.2908 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 -0.9132 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 -0.7605 1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2370 -0.6183 -0.5903 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9885 0.7215 -0.7855 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0587 0.4968 -1.8559 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9544 -0.4745 -1.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 1.7846 -1.2494 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2733 2.5002 -0.2120 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9694 2.8783 -0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3778 2.0397 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4648 1.3370 1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1928 0.8414 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8331 1.4994 1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 -0.3067 0.5284 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5170 0.1548 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0559 0.0909 -1.9650 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 0.8833 -0.5916 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 -0.0014 0.1725 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7043 0.5027 0.9689 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8141 1.1905 0.2117 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9028 1.6262 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4234 2.3913 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 -0.8752 0.8534 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6828 -2.2616 0.3068 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0266 -2.6263 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0628 -3.9145 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7255 -4.2505 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4843 -2.8078 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3549 -2.5993 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2219 -2.1440 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1008 -1.4698 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2575 -1.0549 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 0.2527 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 -1.4832 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3947 -0.5512 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8861 -1.4368 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5290 0.9556 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4917 0.0943 -2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5086 1.4366 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5812 -0.1696 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6485 2.4918 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3686 1.2953 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7655 3.5483 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6707 3.6879 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3272 2.3080 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 1.1589 2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9884 1.8320 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1096 -0.6223 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 1.2759 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2516 -0.3293 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2662 0.4439 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4579 1.8406 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4252 2.5191 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6323 0.8026 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7412 3.0882 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 2.1456 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3863 3.0038 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6658 -0.8179 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6042 -2.9427 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -2.2571 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1068 -3.7578 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0644 -2.4852 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
19 17 1 1 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
23 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 2 1 0 0 0 0
19 4 1 0 0 0 0
28 19 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
3 34 1 0 0 0 0
4 35 1 1 0 0 0
5 36 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 42 1 1 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 48 1 1 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 6 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 6 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 1 0 0 0
29 64 1 1 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
M END
3D MOL for NP0003904 (Phomacin C)
RDKit 3D
67 69 0 0 0 0 0 0 0 0999 V2000
1.0016 -3.4913 -1.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 -2.6575 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6170 -2.2765 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 -1.4720 0.6750 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0115 -1.2908 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 -0.9132 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 -0.7605 1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2370 -0.6183 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9885 0.7215 -0.7855 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0587 0.4968 -1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9544 -0.4745 -1.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 1.7846 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2733 2.5002 -0.2120 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9694 2.8783 -0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3778 2.0397 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4648 1.3370 1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1928 0.8414 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8331 1.4994 1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 -0.3067 0.5284 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5170 0.1548 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0559 0.0909 -1.9650 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 0.8833 -0.5916 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 -0.0014 0.1725 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7043 0.5027 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8141 1.1905 0.2117 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9028 1.6262 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4234 2.3913 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 -0.8752 0.8534 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6828 -2.2616 0.3068 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0266 -2.6263 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0628 -3.9145 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7255 -4.2505 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4843 -2.8078 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3549 -2.5993 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2219 -2.1440 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1008 -1.4698 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2575 -1.0549 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 0.2527 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 -1.4832 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3947 -0.5512 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8861 -1.4368 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5290 0.9556 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4917 0.0943 -2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5086 1.4366 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5812 -0.1696 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6485 2.4918 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3686 1.2953 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7655 3.5483 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6707 3.6879 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3272 2.3080 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 1.1589 2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9884 1.8320 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1096 -0.6223 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 1.2759 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2516 -0.3293 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2662 0.4439 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4579 1.8406 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4252 2.5191 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6323 0.8026 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7412 3.0882 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 2.1456 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3863 3.0038 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6658 -0.8179 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6042 -2.9427 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -2.2571 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1068 -3.7578 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0644 -2.4852 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
19 17 1 1
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
23 28 1 0
28 29 1 0
29 30 1 0
29 2 1 0
19 4 1 0
28 19 1 0
1 31 1 0
1 32 1 0
1 33 1 0
3 34 1 0
4 35 1 1
5 36 1 0
7 37 1 0
7 38 1 0
7 39 1 0
8 40 1 0
8 41 1 0
9 42 1 1
10 43 1 0
10 44 1 0
11 45 1 0
12 46 1 0
12 47 1 0
13 48 1 1
14 49 1 0
15 50 1 0
16 51 1 0
22 52 1 0
23 53 1 6
24 54 1 0
24 55 1 0
25 56 1 6
26 57 1 0
26 58 1 0
26 59 1 0
27 60 1 0
27 61 1 0
27 62 1 0
28 63 1 1
29 64 1 1
30 65 1 0
30 66 1 0
30 67 1 0
M END
3D SDF for NP0003904 (Phomacin C)
Mrv1652306242117513D
67 69 0 0 0 0 999 V2000
1.0016 -3.4913 -1.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 -2.6575 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6170 -2.2765 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 -1.4720 0.6750 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0115 -1.2908 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 -0.9132 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 -0.7605 1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2370 -0.6183 -0.5903 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9885 0.7215 -0.7855 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0587 0.4968 -1.8559 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9544 -0.4745 -1.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 1.7846 -1.2494 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2733 2.5002 -0.2120 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9694 2.8783 -0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3778 2.0397 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4648 1.3370 1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1928 0.8414 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8331 1.4994 1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 -0.3067 0.5284 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5170 0.1548 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0559 0.0909 -1.9650 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 0.8833 -0.5916 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 -0.0014 0.1725 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7043 0.5027 0.9689 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8141 1.1905 0.2117 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9028 1.6262 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4234 2.3913 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 -0.8752 0.8534 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6828 -2.2616 0.3068 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0266 -2.6263 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0628 -3.9145 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7255 -4.2505 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4843 -2.8078 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3549 -2.5993 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2219 -2.1440 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1008 -1.4698 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2575 -1.0549 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 0.2527 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 -1.4832 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3947 -0.5512 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8861 -1.4368 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5290 0.9556 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4917 0.0943 -2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5086 1.4366 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5812 -0.1696 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6485 2.4918 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3686 1.2953 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7655 3.5483 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6707 3.6879 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3272 2.3080 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 1.1589 2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9884 1.8320 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1096 -0.6223 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 1.2759 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2516 -0.3293 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2662 0.4439 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4579 1.8406 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4252 2.5191 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6323 0.8026 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7412 3.0882 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 2.1456 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3863 3.0038 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6658 -0.8179 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6042 -2.9427 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -2.2571 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1068 -3.7578 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0644 -2.4852 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
19 17 1 1 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
23 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 2 1 0 0 0 0
19 4 1 0 0 0 0
28 19 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
3 34 1 0 0 0 0
4 35 1 1 0 0 0
5 36 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 42 1 1 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 48 1 1 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 6 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 6 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 1 0 0 0
29 64 1 1 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003904
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])C([H])([H])\C(=C([H])/[C@@]2([H])C([H])=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])[C@@]([H])(N([H])C(=O)[C@@]23C(=O)\C([H])=C([H])/[C@@]([H])(O[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C25H37NO4/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)25(19,23)24(30)26-21/h6-7,10-11,14,17-21,23,27-28H,8-9,12-13H2,1-5H3,(H,26,30)/b7-6-,15-10-/t17-,18+,19+,20-,21+,23+,25-/m1/s1
> <INCHI_KEY>
AQAFUDMWTUOKSI-KIBYDTFYSA-N
> <FORMULA>
C25H37NO4
> <MOLECULAR_WEIGHT>
415.574
> <EXACT_MASS>
415.272258675
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
46.85710775486351
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S,4S,10S,12S,15aS,15bR)-12-hydroxy-10-(hydroxymethyl)-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindole-1,15-dione
> <ALOGPS_LOGP>
2.55
> <JCHEM_LOGP>
2.9936561626666665
> <ALOGPS_LOGS>
-4.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.878629626597231
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.23923951644134
> <JCHEM_PKA_STRONGEST_BASIC>
-2.3079416474407495
> <JCHEM_POLAR_SURFACE_AREA>
86.63
> <JCHEM_REFRACTIVITY>
121.29869999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,10S,12S,15aS,15bR)-12-hydroxy-10-(hydroxymethyl)-4,5,8-trimethyl-3-(2-methylpropyl)-2H,3H,4H,6aH,9H,10H,11H,12H,15bH-cycloundeca[e]isoindole-1,15-dione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003904 (Phomacin C)
RDKit 3D
67 69 0 0 0 0 0 0 0 0999 V2000
1.0016 -3.4913 -1.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6752 -2.6575 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6170 -2.2765 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 -1.4720 0.6750 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0115 -1.2908 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 -0.9132 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3878 -0.7605 1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2370 -0.6183 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9885 0.7215 -0.7855 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0587 0.4968 -1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9544 -0.4745 -1.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 1.7846 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2733 2.5002 -0.2120 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9694 2.8783 -0.5962 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3778 2.0397 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4648 1.3370 1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1928 0.8414 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8331 1.4994 1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1685 -0.3067 0.5284 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5170 0.1548 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0559 0.0909 -1.9650 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 0.8833 -0.5916 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5860 -0.0014 0.1725 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7043 0.5027 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8141 1.1905 0.2117 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9028 1.6262 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4234 2.3913 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5758 -0.8752 0.8534 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6828 -2.2616 0.3068 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0266 -2.6263 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0628 -3.9145 -2.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7255 -4.2505 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4843 -2.8078 -2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3549 -2.5993 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2219 -2.1440 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1008 -1.4698 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2575 -1.0549 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4990 0.2527 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 -1.4832 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3947 -0.5512 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8861 -1.4368 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5290 0.9556 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4917 0.0943 -2.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5086 1.4366 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5812 -0.1696 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6485 2.4918 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3686 1.2953 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7655 3.5483 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6707 3.6879 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3272 2.3080 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 1.1589 2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9884 1.8320 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1096 -0.6223 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 1.2759 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2516 -0.3293 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2662 0.4439 -0.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4579 1.8406 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4252 2.5191 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6323 0.8026 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7412 3.0882 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1763 2.1456 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3863 3.0038 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6658 -0.8179 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6042 -2.9427 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 -2.2571 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1068 -3.7578 -0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0644 -2.4852 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 2 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
19 17 1 1
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
23 28 1 0
28 29 1 0
29 30 1 0
29 2 1 0
19 4 1 0
28 19 1 0
1 31 1 0
1 32 1 0
1 33 1 0
3 34 1 0
4 35 1 1
5 36 1 0
7 37 1 0
7 38 1 0
7 39 1 0
8 40 1 0
8 41 1 0
9 42 1 1
10 43 1 0
10 44 1 0
11 45 1 0
12 46 1 0
12 47 1 0
13 48 1 1
14 49 1 0
15 50 1 0
16 51 1 0
22 52 1 0
23 53 1 6
24 54 1 0
24 55 1 0
25 56 1 6
26 57 1 0
26 58 1 0
26 59 1 0
27 60 1 0
27 61 1 0
27 62 1 0
28 63 1 1
29 64 1 1
30 65 1 0
30 66 1 0
30 67 1 0
M END
PDB for NP0003904 (Phomacin 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 1.002 -3.491 -1.919 0.00 0.00 C+0 HETATM 2 C UNK 0 0.675 -2.658 -0.713 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.617 -2.276 -0.529 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.774 -1.472 0.675 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.011 -1.291 1.346 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.130 -0.913 0.808 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.388 -0.761 1.651 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.237 -0.618 -0.590 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.989 0.722 -0.786 0.00 0.00 C+0 HETATM 10 C UNK 0 -5.059 0.497 -1.856 0.00 0.00 C+0 HETATM 11 O UNK 0 -5.954 -0.475 -1.492 0.00 0.00 O+0 HETATM 12 C UNK 0 -3.040 1.785 -1.249 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.273 2.500 -0.212 0.00 0.00 C+0 HETATM 14 O UNK 0 -0.969 2.878 -0.596 0.00 0.00 O+0 HETATM 15 C UNK 0 -2.378 2.040 1.167 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.465 1.337 1.808 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.193 0.841 1.382 0.00 0.00 C+0 HETATM 18 O UNK 0 0.833 1.499 1.819 0.00 0.00 O+0 HETATM 19 C UNK 0 0.169 -0.307 0.528 0.00 0.00 C+0 HETATM 20 C UNK 0 0.517 0.155 -0.799 0.00 0.00 C+0 HETATM 21 O UNK 0 0.056 0.091 -1.965 0.00 0.00 O+0 HETATM 22 N UNK 0 1.770 0.883 -0.592 0.00 0.00 N+0 HETATM 23 C UNK 0 2.586 -0.001 0.173 0.00 0.00 C+0 HETATM 24 C UNK 0 3.704 0.503 0.969 0.00 0.00 C+0 HETATM 25 C UNK 0 4.814 1.190 0.212 0.00 0.00 C+0 HETATM 26 C UNK 0 5.903 1.626 1.208 0.00 0.00 C+0 HETATM 27 C UNK 0 4.423 2.391 -0.576 0.00 0.00 C+0 HETATM 28 C UNK 0 1.576 -0.875 0.853 0.00 0.00 C+0 HETATM 29 C UNK 0 1.683 -2.262 0.307 0.00 0.00 C+0 HETATM 30 C UNK 0 3.027 -2.626 -0.280 0.00 0.00 C+0 HETATM 31 H UNK 0 0.063 -3.914 -2.322 0.00 0.00 H+0 HETATM 32 H UNK 0 1.726 -4.250 -1.614 0.00 0.00 H+0 HETATM 33 H UNK 0 1.484 -2.808 -2.648 0.00 0.00 H+0 HETATM 34 H UNK 0 -1.355 -2.599 -1.246 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.222 -2.144 1.459 0.00 0.00 H+0 HETATM 36 H UNK 0 -2.101 -1.470 2.461 0.00 0.00 H+0 HETATM 37 H UNK 0 -5.258 -1.055 1.080 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.499 0.253 2.047 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.324 -1.483 2.518 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.395 -0.551 -1.231 0.00 0.00 H+0 HETATM 41 H UNK 0 -3.886 -1.437 -1.039 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.529 0.956 0.146 0.00 0.00 H+0 HETATM 43 H UNK 0 -4.492 0.094 -2.746 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.509 1.437 -2.182 0.00 0.00 H+0 HETATM 45 H UNK 0 -6.581 -0.170 -0.788 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.648 2.492 -1.898 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.369 1.295 -2.003 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.765 3.548 -0.174 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.671 3.688 -0.123 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.327 2.308 1.709 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.775 1.159 2.884 0.00 0.00 H+0 HETATM 52 H UNK 0 1.988 1.832 -0.940 0.00 0.00 H+0 HETATM 53 H UNK 0 3.110 -0.622 -0.668 0.00 0.00 H+0 HETATM 54 H UNK 0 3.403 1.276 1.746 0.00 0.00 H+0 HETATM 55 H UNK 0 4.252 -0.329 1.527 0.00 0.00 H+0 HETATM 56 H UNK 0 5.266 0.444 -0.462 0.00 0.00 H+0 HETATM 57 H UNK 0 5.458 1.841 2.189 0.00 0.00 H+0 HETATM 58 H UNK 0 6.425 2.519 0.852 0.00 0.00 H+0 HETATM 59 H UNK 0 6.632 0.803 1.303 0.00 0.00 H+0 HETATM 60 H UNK 0 3.741 3.088 -0.091 0.00 0.00 H+0 HETATM 61 H UNK 0 4.176 2.146 -1.636 0.00 0.00 H+0 HETATM 62 H UNK 0 5.386 3.004 -0.694 0.00 0.00 H+0 HETATM 63 H UNK 0 1.666 -0.818 1.955 0.00 0.00 H+0 HETATM 64 H UNK 0 1.604 -2.943 1.220 0.00 0.00 H+0 HETATM 65 H UNK 0 3.893 -2.257 0.256 0.00 0.00 H+0 HETATM 66 H UNK 0 3.107 -3.758 -0.201 0.00 0.00 H+0 HETATM 67 H UNK 0 3.064 -2.485 -1.399 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 1 3 29 CONECT 3 2 4 34 CONECT 4 3 5 19 35 CONECT 5 4 6 36 CONECT 6 5 7 8 CONECT 7 6 37 38 39 CONECT 8 6 9 40 41 CONECT 9 8 10 12 42 CONECT 10 9 11 43 44 CONECT 11 10 45 CONECT 12 9 13 46 47 CONECT 13 12 14 15 48 CONECT 14 13 49 CONECT 15 13 16 50 CONECT 16 15 17 51 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 4 28 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 52 CONECT 23 22 24 28 53 CONECT 24 23 25 54 55 CONECT 25 24 26 27 56 CONECT 26 25 57 58 59 CONECT 27 25 60 61 62 CONECT 28 23 29 19 63 CONECT 29 28 30 2 64 CONECT 30 29 65 66 67 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 3 CONECT 35 4 CONECT 36 5 CONECT 37 7 CONECT 38 7 CONECT 39 7 CONECT 40 8 CONECT 41 8 CONECT 42 9 CONECT 43 10 CONECT 44 10 CONECT 45 11 CONECT 46 12 CONECT 47 12 CONECT 48 13 CONECT 49 14 CONECT 50 15 CONECT 51 16 CONECT 52 22 CONECT 53 23 CONECT 54 24 CONECT 55 24 CONECT 56 25 CONECT 57 26 CONECT 58 26 CONECT 59 26 CONECT 60 27 CONECT 61 27 CONECT 62 27 CONECT 63 28 CONECT 64 29 CONECT 65 30 CONECT 66 30 CONECT 67 30 MASTER 0 0 0 0 0 0 0 0 67 0 138 0 END SMILES for NP0003904 (Phomacin C)[H]OC([H])([H])[C@@]1([H])C([H])([H])\C(=C([H])/[C@@]2([H])C([H])=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]3([H])[C@@]([H])(N([H])C(=O)[C@@]23C(=O)\C([H])=C([H])/[C@@]([H])(O[H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003904 (Phomacin C)InChI=1S/C25H37NO4/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)25(19,23)24(30)26-21/h6-7,10-11,14,17-21,23,27-28H,8-9,12-13H2,1-5H3,(H,26,30)/b7-6-,15-10-/t17-,18+,19+,20-,21+,23+,25-/m1/s1 3D Structure for NP0003904 (Phomacin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C25H37NO4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 415.5740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 415.27226 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,4S,10S,12S,15aS,15bR)-12-hydroxy-10-(hydroxymethyl)-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindole-1,15-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,4S,10S,12S,15aS,15bR)-12-hydroxy-10-(hydroxymethyl)-4,5,8-trimethyl-3-(2-methylpropyl)-2H,3H,4H,6aH,9H,10H,11H,12H,15bH-cycloundeca[e]isoindole-1,15-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@@H]1NC(=O)[C@]23[C@H]1[C@H](C)C(C)=C[C@@H]2\C=C(C)/C[C@H](CO)C[C@H](O)\C=C/C3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C25H37NO4/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)25(19,23)24(30)26-21/h6-7,10-11,14,17-21,23,27-28H,8-9,12-13H2,1-5H3,(H,26,30)/b7-6-,15-10-/t17-,18+,19+,20-,21+,23+,25-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AQAFUDMWTUOKSI-KIBYDTFYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA007748 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28540474 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585256 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
