Showing NP-Card for 1'-o-acetylpaxilline (NP0014638)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:45:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014638 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 1'-o-acetylpaxilline | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 1'-o-acetylpaxilline is found in Emericella, Emericella desertorum, Emericella nidulans var.acristata and Emericella striata. 1'-o-acetylpaxilline was first documented in 1989 (PMID: 2630106). Based on a literature review very few articles have been published on (1S,2S,4aR,5R,8aR)-5-[(1H-indol-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-decahydronaphthalen-2-ol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014638 (1'-o-acetylpaxilline)
Mrv1652306242120053D
69 72 0 0 0 0 999 V2000
-1.8301 0.5683 -1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 0.6415 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 1.8306 -0.0698 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2836 1.1087 0.8070 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4909 -0.2523 0.2483 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8686 -0.8206 0.3791 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3950 -0.7157 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7725 0.0475 -0.4790 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2054 -0.4183 -0.4810 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9684 0.5417 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9892 1.2517 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3468 1.0721 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7587 2.2071 -1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 -2.1937 -0.1735 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0207 -2.9114 0.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7532 -3.0612 -0.0264 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5641 -2.3895 -0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6308 -1.1784 0.6739 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6238 -1.5455 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8928 -0.3510 0.4020 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1638 -1.0727 0.4195 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3017 -0.1371 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7193 0.3429 1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6974 1.2304 1.7271 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9590 1.3692 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8931 2.1497 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9716 2.0843 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1340 1.2554 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2026 0.4781 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1021 0.5275 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 1.3385 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3446 -0.2517 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 2.4716 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2176 2.2859 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 1.7475 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 1.0308 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3371 -0.1486 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 -0.0506 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 -1.7286 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6352 -0.2666 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 0.1535 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8178 1.0935 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2981 -1.4558 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6366 -0.3843 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7242 0.6866 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6182 0.0213 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1577 1.7780 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4578 1.3120 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7832 2.3688 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8920 1.8886 -2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3025 3.2320 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 -2.1623 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8757 -3.8851 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8127 -3.8644 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8144 -3.6492 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7752 -2.1743 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 -3.0988 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7318 -0.6598 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 -2.1830 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 -2.1790 2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 0.2893 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3396 -1.7284 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 -1.7372 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2672 -0.0015 2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1832 1.7352 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5469 2.7978 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7259 2.7202 -2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1918 1.2013 -3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5558 -0.2023 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 1 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 2 3 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
6 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 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
20 2 1 0 0 0 0
30 22 1 0 0 0 0
18 5 1 0 0 0 0
30 25 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
3 33 1 0 0 0 0
3 34 1 0 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
5 37 1 6 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 52 1 6 0 0 0
15 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 61 1 1 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
M END
3D MOL for NP0014638 (1'-o-acetylpaxilline)
RDKit 3D
69 72 0 0 0 0 0 0 0 0999 V2000
-1.8301 0.5683 -1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 0.6415 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 1.8306 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 1.1087 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4909 -0.2523 0.2483 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8686 -0.8206 0.3791 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3950 -0.7157 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7725 0.0475 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2054 -0.4183 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9684 0.5417 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9892 1.2517 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3468 1.0721 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7587 2.2071 -1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 -2.1937 -0.1735 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0207 -2.9114 0.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7532 -3.0612 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5641 -2.3895 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6308 -1.1784 0.6739 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6238 -1.5455 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8928 -0.3510 0.4020 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1638 -1.0727 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3017 -0.1371 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7193 0.3429 1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6974 1.2304 1.7271 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9590 1.3692 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8931 2.1497 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9716 2.0843 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1340 1.2554 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2026 0.4781 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1021 0.5275 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 1.3385 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3446 -0.2517 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 2.4716 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2176 2.2859 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 1.7475 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 1.0308 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3371 -0.1486 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 -0.0506 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 -1.7286 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6352 -0.2666 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 0.1535 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8178 1.0935 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2981 -1.4558 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6366 -0.3843 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7242 0.6866 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6182 0.0213 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1577 1.7780 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4578 1.3120 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7832 2.3688 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8920 1.8886 -2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3025 3.2320 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 -2.1623 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8757 -3.8851 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8127 -3.8644 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8144 -3.6492 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7752 -2.1743 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 -3.0988 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7318 -0.6598 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 -2.1830 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 -2.1790 2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 0.2893 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3396 -1.7284 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 -1.7372 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2672 -0.0015 2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1832 1.7352 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5469 2.7978 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7259 2.7202 -2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1918 1.2013 -3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5558 -0.2023 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 1
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 3
11 12 1 0
11 13 1 0
6 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 1
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
20 2 1 0
30 22 1 0
18 5 1 0
30 25 1 0
1 31 1 0
1 32 1 0
3 33 1 0
3 34 1 0
4 35 1 0
4 36 1 0
5 37 1 6
7 38 1 0
7 39 1 0
7 40 1 0
8 41 1 0
8 42 1 0
9 43 1 0
9 44 1 0
10 45 1 0
12 46 1 0
12 47 1 0
12 48 1 0
13 49 1 0
13 50 1 0
13 51 1 0
14 52 1 6
15 53 1 0
16 54 1 0
16 55 1 0
17 56 1 0
17 57 1 0
19 58 1 0
19 59 1 0
19 60 1 0
20 61 1 1
21 62 1 0
21 63 1 0
23 64 1 0
24 65 1 0
26 66 1 0
27 67 1 0
28 68 1 0
29 69 1 0
M END
3D SDF for NP0014638 (1'-o-acetylpaxilline)
Mrv1652306242120053D
69 72 0 0 0 0 999 V2000
-1.8301 0.5683 -1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 0.6415 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 1.8306 -0.0698 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2836 1.1087 0.8070 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4909 -0.2523 0.2483 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8686 -0.8206 0.3791 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3950 -0.7157 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7725 0.0475 -0.4790 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2054 -0.4183 -0.4810 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9684 0.5417 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9892 1.2517 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3468 1.0721 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7587 2.2071 -1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 -2.1937 -0.1735 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0207 -2.9114 0.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7532 -3.0612 -0.0264 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5641 -2.3895 -0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6308 -1.1784 0.6739 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6238 -1.5455 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8928 -0.3510 0.4020 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1638 -1.0727 0.4195 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3017 -0.1371 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7193 0.3429 1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6974 1.2304 1.7271 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9590 1.3692 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8931 2.1497 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9716 2.0843 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1340 1.2554 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2026 0.4781 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1021 0.5275 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 1.3385 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3446 -0.2517 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 2.4716 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2176 2.2859 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 1.7475 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 1.0308 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3371 -0.1486 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 -0.0506 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 -1.7286 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6352 -0.2666 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 0.1535 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8178 1.0935 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2981 -1.4558 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6366 -0.3843 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7242 0.6866 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6182 0.0213 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1577 1.7780 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4578 1.3120 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7832 2.3688 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8920 1.8886 -2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3025 3.2320 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 -2.1623 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8757 -3.8851 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8127 -3.8644 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8144 -3.6492 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7752 -2.1743 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 -3.0988 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7318 -0.6598 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 -2.1830 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 -2.1790 2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 0.2893 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3396 -1.7284 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 -1.7372 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2672 -0.0015 2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1832 1.7352 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5469 2.7978 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7259 2.7202 -2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1918 1.2013 -3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5558 -0.2023 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 1 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 2 3 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
6 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 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
20 2 1 0 0 0 0
30 22 1 0 0 0 0
18 5 1 0 0 0 0
30 25 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
3 33 1 0 0 0 0
3 34 1 0 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
5 37 1 6 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
13 51 1 0 0 0 0
14 52 1 6 0 0 0
15 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
19 60 1 0 0 0 0
20 61 1 1 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014638
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12
> <INCHI_IDENTIFIER>
InChI=1S/C28H39NO/c1-19(2)9-8-15-28(5)25-13-12-20(3)23(27(25,4)16-14-26(28)30)17-21-18-29-24-11-7-6-10-22(21)24/h6-7,9-11,18,23,25-26,29-30H,3,8,12-17H2,1-2,4-5H3/t23-,25-,26+,27-,28+/m1/s1
> <INCHI_KEY>
SYFJYRUTNACAQV-IPTPSVHJSA-N
> <FORMULA>
C28H39NO
> <MOLECULAR_WEIGHT>
405.626
> <EXACT_MASS>
405.30316488
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
49.903490786567275
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,4aR,5R,8aR)-5-[(1H-indol-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-decahydronaphthalen-2-ol
> <ALOGPS_LOGP>
6.64
> <JCHEM_LOGP>
6.886405166666666
> <ALOGPS_LOGS>
-6.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.896533788012515
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.235721479470698
> <JCHEM_PKA_STRONGEST_BASIC>
-0.6570561211233253
> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996
> <JCHEM_REFRACTIVITY>
127.5771
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.63e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2H-naphthalen-2-ol
> <JCHEM_VEBER_RULE>
1
$$$$
3D-SDF for NP0014638 (1'-o-acetylpaxilline)
RDKit 3D
69 72 0 0 0 0 0 0 0 0999 V2000
-1.8301 0.5683 -1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5662 0.6415 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7732 1.8306 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2836 1.1087 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4909 -0.2523 0.2483 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8686 -0.8206 0.3791 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3950 -0.7157 1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7725 0.0475 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2054 -0.4183 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9684 0.5417 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9892 1.2517 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3468 1.0721 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7587 2.2071 -1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 -2.1937 -0.1735 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0207 -2.9114 0.4147 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7532 -3.0612 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5641 -2.3895 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6308 -1.1784 0.6739 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6238 -1.5455 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8928 -0.3510 0.4020 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1638 -1.0727 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3017 -0.1371 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7193 0.3429 1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6974 1.2304 1.7271 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9590 1.3692 0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8931 2.1497 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9716 2.0843 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1340 1.2554 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2026 0.4781 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1021 0.5275 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 1.3385 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3446 -0.2517 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 2.4716 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2176 2.2859 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 1.7475 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 1.0308 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3371 -0.1486 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 -0.0506 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7264 -1.7286 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6352 -0.2666 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 0.1535 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8178 1.0935 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2981 -1.4558 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6366 -0.3843 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7242 0.6866 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6182 0.0213 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1577 1.7780 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4578 1.3120 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7832 2.3688 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8920 1.8886 -2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3025 3.2320 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 -2.1623 -1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8757 -3.8851 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8127 -3.8644 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8144 -3.6492 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7752 -2.1743 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3415 -3.0988 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7318 -0.6598 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 -2.1830 2.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2397 -2.1790 2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 0.2893 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3396 -1.7284 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 -1.7372 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2672 -0.0015 2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1832 1.7352 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5469 2.7978 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7259 2.7202 -2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1918 1.2013 -3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5558 -0.2023 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 1
6 8 1 0
8 9 1 0
9 10 1 0
10 11 2 3
11 12 1 0
11 13 1 0
6 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 1
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
20 2 1 0
30 22 1 0
18 5 1 0
30 25 1 0
1 31 1 0
1 32 1 0
3 33 1 0
3 34 1 0
4 35 1 0
4 36 1 0
5 37 1 6
7 38 1 0
7 39 1 0
7 40 1 0
8 41 1 0
8 42 1 0
9 43 1 0
9 44 1 0
10 45 1 0
12 46 1 0
12 47 1 0
12 48 1 0
13 49 1 0
13 50 1 0
13 51 1 0
14 52 1 6
15 53 1 0
16 54 1 0
16 55 1 0
17 56 1 0
17 57 1 0
19 58 1 0
19 59 1 0
19 60 1 0
20 61 1 1
21 62 1 0
21 63 1 0
23 64 1 0
24 65 1 0
26 66 1 0
27 67 1 0
28 68 1 0
29 69 1 0
M END
PDB for NP0014638 (1'-o-acetylpaxilline)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 -1.830 0.568 -1.887 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.566 0.642 -0.613 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.773 1.831 -0.070 0.00 0.00 C+0 HETATM 4 C UNK 0 0.284 1.109 0.807 0.00 0.00 C+0 HETATM 5 C UNK 0 0.491 -0.252 0.248 0.00 0.00 C+0 HETATM 6 C UNK 0 1.869 -0.821 0.379 0.00 0.00 C+0 HETATM 7 C UNK 0 2.395 -0.716 1.798 0.00 0.00 C+0 HETATM 8 C UNK 0 2.773 0.048 -0.479 0.00 0.00 C+0 HETATM 9 C UNK 0 4.205 -0.418 -0.481 0.00 0.00 C+0 HETATM 10 C UNK 0 4.968 0.542 -1.344 0.00 0.00 C+0 HETATM 11 C UNK 0 5.989 1.252 -0.820 0.00 0.00 C+0 HETATM 12 C UNK 0 6.347 1.072 0.611 0.00 0.00 C+0 HETATM 13 C UNK 0 6.759 2.207 -1.646 0.00 0.00 C+0 HETATM 14 C UNK 0 1.940 -2.194 -0.174 0.00 0.00 C+0 HETATM 15 O UNK 0 3.021 -2.911 0.415 0.00 0.00 O+0 HETATM 16 C UNK 0 0.753 -3.061 -0.026 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.564 -2.389 -0.184 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.631 -1.178 0.674 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.624 -1.546 2.109 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.893 -0.351 0.402 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.164 -1.073 0.420 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.302 -0.137 0.598 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.719 0.343 1.869 0.00 0.00 C+0 HETATM 24 N UNK 0 -5.697 1.230 1.727 0.00 0.00 N+0 HETATM 25 C UNK 0 -5.959 1.369 0.419 0.00 0.00 C+0 HETATM 26 C UNK 0 -6.893 2.150 -0.250 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.972 2.084 -1.622 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.134 1.255 -2.311 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.203 0.478 -1.653 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.102 0.528 -0.279 0.00 0.00 C+0 HETATM 31 H UNK 0 -1.506 1.339 -2.610 0.00 0.00 H+0 HETATM 32 H UNK 0 -2.345 -0.252 -2.321 0.00 0.00 H+0 HETATM 33 H UNK 0 -1.423 2.472 0.519 0.00 0.00 H+0 HETATM 34 H UNK 0 -0.218 2.286 -0.893 0.00 0.00 H+0 HETATM 35 H UNK 0 1.171 1.748 0.893 0.00 0.00 H+0 HETATM 36 H UNK 0 -0.131 1.031 1.835 0.00 0.00 H+0 HETATM 37 H UNK 0 0.337 -0.149 -0.872 0.00 0.00 H+0 HETATM 38 H UNK 0 3.274 -0.051 1.904 0.00 0.00 H+0 HETATM 39 H UNK 0 2.726 -1.729 2.104 0.00 0.00 H+0 HETATM 40 H UNK 0 1.635 -0.267 2.481 0.00 0.00 H+0 HETATM 41 H UNK 0 2.360 0.154 -1.507 0.00 0.00 H+0 HETATM 42 H UNK 0 2.818 1.093 -0.047 0.00 0.00 H+0 HETATM 43 H UNK 0 4.298 -1.456 -0.880 0.00 0.00 H+0 HETATM 44 H UNK 0 4.637 -0.384 0.513 0.00 0.00 H+0 HETATM 45 H UNK 0 4.724 0.687 -2.379 0.00 0.00 H+0 HETATM 46 H UNK 0 6.618 0.021 0.849 0.00 0.00 H+0 HETATM 47 H UNK 0 7.158 1.778 0.858 0.00 0.00 H+0 HETATM 48 H UNK 0 5.458 1.312 1.260 0.00 0.00 H+0 HETATM 49 H UNK 0 7.783 2.369 -1.220 0.00 0.00 H+0 HETATM 50 H UNK 0 6.892 1.889 -2.689 0.00 0.00 H+0 HETATM 51 H UNK 0 6.303 3.232 -1.635 0.00 0.00 H+0 HETATM 52 H UNK 0 2.212 -2.162 -1.253 0.00 0.00 H+0 HETATM 53 H UNK 0 2.876 -3.885 0.377 0.00 0.00 H+0 HETATM 54 H UNK 0 0.813 -3.864 -0.819 0.00 0.00 H+0 HETATM 55 H UNK 0 0.814 -3.649 0.937 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.775 -2.174 -1.254 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.341 -3.099 0.184 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.732 -0.660 2.790 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.505 -2.183 2.315 0.00 0.00 H+0 HETATM 60 H UNK 0 0.240 -2.179 2.413 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.954 0.289 1.392 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.340 -1.728 -0.473 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.174 -1.737 1.331 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.267 -0.002 2.797 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.183 1.735 2.485 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.547 2.798 0.353 0.00 0.00 H+0 HETATM 67 H UNK 0 -7.726 2.720 -2.099 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.192 1.201 -3.384 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.556 -0.202 -2.166 0.00 0.00 H+0 CONECT 1 2 31 32 CONECT 2 1 3 20 CONECT 3 2 4 33 34 CONECT 4 3 5 35 36 CONECT 5 4 6 18 37 CONECT 6 5 7 8 14 CONECT 7 6 38 39 40 CONECT 8 6 9 41 42 CONECT 9 8 10 43 44 CONECT 10 9 11 45 CONECT 11 10 12 13 CONECT 12 11 46 47 48 CONECT 13 11 49 50 51 CONECT 14 6 15 16 52 CONECT 15 14 53 CONECT 16 14 17 54 55 CONECT 17 16 18 56 57 CONECT 18 17 19 20 5 CONECT 19 18 58 59 60 CONECT 20 18 21 2 61 CONECT 21 20 22 62 63 CONECT 22 21 23 30 CONECT 23 22 24 64 CONECT 24 23 25 65 CONECT 25 24 26 30 CONECT 26 25 27 66 CONECT 27 26 28 67 CONECT 28 27 29 68 CONECT 29 28 30 69 CONECT 30 29 22 25 CONECT 31 1 CONECT 32 1 CONECT 33 3 CONECT 34 3 CONECT 35 4 CONECT 36 4 CONECT 37 5 CONECT 38 7 CONECT 39 7 CONECT 40 7 CONECT 41 8 CONECT 42 8 CONECT 43 9 CONECT 44 9 CONECT 45 10 CONECT 46 12 CONECT 47 12 CONECT 48 12 CONECT 49 13 CONECT 50 13 CONECT 51 13 CONECT 52 14 CONECT 53 15 CONECT 54 16 CONECT 55 16 CONECT 56 17 CONECT 57 17 CONECT 58 19 CONECT 59 19 CONECT 60 19 CONECT 61 20 CONECT 62 21 CONECT 63 21 CONECT 64 23 CONECT 65 24 CONECT 66 26 CONECT 67 27 CONECT 68 28 CONECT 69 29 MASTER 0 0 0 0 0 0 0 0 69 0 144 0 END SMILES for NP0014638 (1'-o-acetylpaxilline)[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12 INCHI for NP0014638 (1'-o-acetylpaxilline)InChI=1S/C28H39NO/c1-19(2)9-8-15-28(5)25-13-12-20(3)23(27(25,4)16-14-26(28)30)17-21-18-29-24-11-7-6-10-22(21)24/h6-7,9-11,18,23,25-26,29-30H,3,8,12-17H2,1-2,4-5H3/t23-,25-,26+,27-,28+/m1/s1 3D Structure for NP0014638 (1'-o-acetylpaxilline) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C28H39NO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 405.6260 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 405.30316 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2S,4aR,5R,8aR)-5-[(1H-indol-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-decahydronaphthalen-2-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2S,4aR,5R,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-en-1-yl)-hexahydro-2H-naphthalen-2-ol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)=CCC[C@]1(C)[C@@H](O)CC[C@]2(C)[C@H](CC3=CNC4=CC=CC=C34)C(=C)CC[C@@H]12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C28H39NO/c1-19(2)9-8-15-28(5)25-13-12-20(3)23(27(25,4)16-14-26(28)30)17-21-18-29-24-11-7-6-10-22(21)24/h6-7,9-11,18,23,25-26,29-30H,3,8,12-17H2,1-2,4-5H3/t23-,25-,26+,27-,28+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SYFJYRUTNACAQV-IPTPSVHJSA-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 | NPA007532 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10134801 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11960555 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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