Showing NP-Card for 12-O-octanoylphorbol-13-acetate (NP0035678)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:03:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:06:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035678 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 12-O-octanoylphorbol-13-acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Rel-12-O-Octanoylphorbol-13-acetate belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. 12-O-octanoylphorbol-13-acetate is found in Pimelea elongata. 12-O-octanoylphorbol-13-acetate was first documented in 2010 (Hayes, P. Y., et al.). Based on a literature review very few articles have been published on rel-12-O-Octanoylphorbol-13-acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0035678 (12-O-octanoylphorbol-13-acetate)
Mrv1652306202121033D
82 85 0 0 0 0 999 V2000
4.9187 1.7704 -3.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8837 0.2698 -3.3848 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0475 -0.2438 -2.5323 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1772 0.3781 -1.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9583 0.1318 -0.2476 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1532 0.7504 1.1421 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9506 0.5190 2.0567 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7132 1.2162 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 2.3162 1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 0.4353 1.7606 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3934 0.8808 1.1420 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8027 0.4827 2.0527 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7728 1.4297 3.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1579 0.4448 1.2653 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3901 1.7492 0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 -0.6632 0.1435 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3016 -1.0165 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 -1.6674 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5241 -2.0474 -0.9719 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6488 -3.4603 -0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 -2.0345 1.3950 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7253 -1.3048 2.4485 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5341 -2.0426 2.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4406 -1.1632 3.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9569 -2.0869 4.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 0.2131 4.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 0.6093 5.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7669 0.9350 3.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4696 0.1707 2.0774 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8599 -0.3736 -0.7932 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4702 -1.1235 -0.6978 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7381 -2.1842 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1288 -1.4683 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3637 0.3550 -0.2877 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0488 1.2394 -1.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 2.3862 -1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 3.2190 -2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7316 2.6783 -1.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 2.3298 -2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8774 2.0773 -4.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 2.0559 -4.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9264 -0.0018 -2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9172 -0.2411 -4.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9851 -0.0697 -3.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9491 -1.3316 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0644 -0.0500 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3648 1.4545 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0672 0.5615 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7848 -0.9467 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0411 0.3112 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3437 1.8259 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 0.9022 3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 -0.5574 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3872 1.9780 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -0.5098 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1591 2.4224 3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2473 1.5605 3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3439 1.0213 4.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8176 1.9064 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7455 -1.6021 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3139 -0.7740 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4594 -1.6137 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3865 -1.7095 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7810 -3.8143 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6357 -1.8304 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4449 -3.1190 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8235 -2.8724 3.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6880 1.6770 5.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9186 0.4082 5.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3256 0.0524 6.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6004 2.0039 3.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2989 0.5160 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 -0.0714 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8182 -2.3174 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 -1.9672 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3166 -3.1415 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 -0.7530 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 -1.4890 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 -2.4563 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 4.1613 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 3.4455 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 2.6885 -3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
31 33 1 6 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
21 18 1 0 0 0 0
19 20 1 0 0 0 0
14 16 1 0 0 0 0
11 10 1 0 0 0 0
16 17 1 0 0 0 0
16 60 1 1 0 0 0
29 14 1 0 0 0 0
22 23 1 1 0 0 0
29 28 1 0 0 0 0
12 13 1 0 0 0 0
28 26 2 0 0 0 0
34 35 1 6 0 0 0
26 24 1 0 0 0 0
30 73 1 6 0 0 0
24 22 1 0 0 0 0
14 15 1 6 0 0 0
22 21 1 0 0 0 0
29 72 1 6 0 0 0
24 25 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
26 27 1 0 0 0 0
10 8 1 0 0 0 0
30 34 1 0 0 0 0
8 7 1 0 0 0 0
31 30 1 0 0 0 0
7 6 1 0 0 0 0
34 31 1 0 0 0 0
6 5 1 0 0 0 0
14 12 1 0 0 0 0
5 4 1 0 0 0 0
16 30 1 0 0 0 0
4 3 1 0 0 0 0
34 11 1 0 0 0 0
3 2 1 0 0 0 0
11 12 1 0 0 0 0
2 1 1 0 0 0 0
31 32 1 0 0 0 0
36 38 2 0 0 0 0
22 29 1 0 0 0 0
8 9 2 0 0 0 0
17 61 1 0 0 0 0
21 65 1 0 0 0 0
21 66 1 0 0 0 0
11 54 1 6 0 0 0
12 55 1 1 0 0 0
28 71 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
19 62 1 0 0 0 0
19 63 1 0 0 0 0
20 64 1 0 0 0 0
23 67 1 0 0 0 0
13 56 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
15 59 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
7 52 1 0 0 0 0
7 53 1 0 0 0 0
6 50 1 0 0 0 0
6 51 1 0 0 0 0
5 48 1 0 0 0 0
5 49 1 0 0 0 0
4 46 1 0 0 0 0
4 47 1 0 0 0 0
3 44 1 0 0 0 0
3 45 1 0 0 0 0
2 42 1 0 0 0 0
2 43 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
M END
3D MOL for NP0035678 (12-O-octanoylphorbol-13-acetate)
RDKit 3D
82 85 0 0 0 0 0 0 0 0999 V2000
4.9187 1.7704 -3.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8837 0.2698 -3.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0475 -0.2438 -2.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1772 0.3781 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9583 0.1318 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1532 0.7504 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9506 0.5190 2.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7132 1.2162 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 2.3162 1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 0.4353 1.7606 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3934 0.8808 1.1420 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8027 0.4827 2.0527 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7728 1.4297 3.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1579 0.4448 1.2653 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3901 1.7492 0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 -0.6632 0.1435 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3016 -1.0165 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 -1.6674 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5241 -2.0474 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6488 -3.4603 -0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 -2.0345 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7253 -1.3048 2.4485 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5341 -2.0426 2.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4406 -1.1632 3.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9569 -2.0869 4.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 0.2131 4.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 0.6093 5.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7669 0.9350 3.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4696 0.1707 2.0774 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8599 -0.3736 -0.7932 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4702 -1.1235 -0.6978 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7381 -2.1842 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1288 -1.4683 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3637 0.3550 -0.2877 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0488 1.2394 -1.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 2.3862 -1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 3.2190 -2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7316 2.6783 -1.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 2.3298 -2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8774 2.0773 -4.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 2.0559 -4.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9264 -0.0018 -2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9172 -0.2411 -4.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9851 -0.0697 -3.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9491 -1.3316 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0644 -0.0500 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3648 1.4545 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0672 0.5615 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7848 -0.9467 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0411 0.3112 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3437 1.8259 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 0.9022 3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 -0.5574 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3872 1.9780 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -0.5098 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1591 2.4224 3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2473 1.5605 3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3439 1.0213 4.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8176 1.9064 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7455 -1.6021 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3139 -0.7740 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4594 -1.6137 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3865 -1.7095 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7810 -3.8143 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6357 -1.8304 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4449 -3.1190 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8235 -2.8724 3.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6880 1.6770 5.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9186 0.4082 5.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3256 0.0524 6.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6004 2.0039 3.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2989 0.5160 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 -0.0714 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8182 -2.3174 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 -1.9672 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3166 -3.1415 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 -0.7530 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 -1.4890 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 -2.4563 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 4.1613 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 3.4455 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 2.6885 -3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
31 33 1 6
17 18 2 0
18 19 1 0
21 18 1 0
19 20 1 0
14 16 1 0
11 10 1 0
16 17 1 0
16 60 1 1
29 14 1 0
22 23 1 1
29 28 1 0
12 13 1 0
28 26 2 0
34 35 1 6
26 24 1 0
30 73 1 6
24 22 1 0
14 15 1 6
22 21 1 0
29 72 1 6
24 25 2 0
35 36 1 0
36 37 1 0
26 27 1 0
10 8 1 0
30 34 1 0
8 7 1 0
31 30 1 0
7 6 1 0
34 31 1 0
6 5 1 0
14 12 1 0
5 4 1 0
16 30 1 0
4 3 1 0
34 11 1 0
3 2 1 0
11 12 1 0
2 1 1 0
31 32 1 0
36 38 2 0
22 29 1 0
8 9 2 0
17 61 1 0
21 65 1 0
21 66 1 0
11 54 1 6
12 55 1 1
28 71 1 0
27 68 1 0
27 69 1 0
27 70 1 0
32 74 1 0
32 75 1 0
32 76 1 0
33 77 1 0
33 78 1 0
33 79 1 0
19 62 1 0
19 63 1 0
20 64 1 0
23 67 1 0
13 56 1 0
13 57 1 0
13 58 1 0
15 59 1 0
37 80 1 0
37 81 1 0
37 82 1 0
7 52 1 0
7 53 1 0
6 50 1 0
6 51 1 0
5 48 1 0
5 49 1 0
4 46 1 0
4 47 1 0
3 44 1 0
3 45 1 0
2 42 1 0
2 43 1 0
1 39 1 0
1 40 1 0
1 41 1 0
M END
3D SDF for NP0035678 (12-O-octanoylphorbol-13-acetate)
Mrv1652306202121033D
82 85 0 0 0 0 999 V2000
4.9187 1.7704 -3.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8837 0.2698 -3.3848 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0475 -0.2438 -2.5323 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1772 0.3781 -1.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9583 0.1318 -0.2476 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1532 0.7504 1.1421 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9506 0.5190 2.0567 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7132 1.2162 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 2.3162 1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 0.4353 1.7606 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3934 0.8808 1.1420 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8027 0.4827 2.0527 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7728 1.4297 3.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1579 0.4448 1.2653 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3901 1.7492 0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 -0.6632 0.1435 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3016 -1.0165 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 -1.6674 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5241 -2.0474 -0.9719 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6488 -3.4603 -0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 -2.0345 1.3950 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7253 -1.3048 2.4485 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5341 -2.0426 2.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4406 -1.1632 3.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9569 -2.0869 4.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 0.2131 4.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 0.6093 5.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7669 0.9350 3.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4696 0.1707 2.0774 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8599 -0.3736 -0.7932 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4702 -1.1235 -0.6978 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7381 -2.1842 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1288 -1.4683 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3637 0.3550 -0.2877 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0488 1.2394 -1.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 2.3862 -1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 3.2190 -2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7316 2.6783 -1.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 2.3298 -2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8774 2.0773 -4.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 2.0559 -4.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9264 -0.0018 -2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9172 -0.2411 -4.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9851 -0.0697 -3.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9491 -1.3316 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0644 -0.0500 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3648 1.4545 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0672 0.5615 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7848 -0.9467 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0411 0.3112 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3437 1.8259 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 0.9022 3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 -0.5574 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3872 1.9780 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -0.5098 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1591 2.4224 3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2473 1.5605 3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3439 1.0213 4.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8176 1.9064 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7455 -1.6021 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3139 -0.7740 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4594 -1.6137 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3865 -1.7095 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7810 -3.8143 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6357 -1.8304 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4449 -3.1190 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8235 -2.8724 3.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6880 1.6770 5.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9186 0.4082 5.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3256 0.0524 6.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6004 2.0039 3.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2989 0.5160 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 -0.0714 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8182 -2.3174 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 -1.9672 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3166 -3.1415 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 -0.7530 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 -1.4890 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 -2.4563 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 4.1613 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 3.4455 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 2.6885 -3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
31 33 1 6 0 0 0
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18 19 1 0 0 0 0
21 18 1 0 0 0 0
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16 60 1 1 0 0 0
29 14 1 0 0 0 0
22 23 1 1 0 0 0
29 28 1 0 0 0 0
12 13 1 0 0 0 0
28 26 2 0 0 0 0
34 35 1 6 0 0 0
26 24 1 0 0 0 0
30 73 1 6 0 0 0
24 22 1 0 0 0 0
14 15 1 6 0 0 0
22 21 1 0 0 0 0
29 72 1 6 0 0 0
24 25 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
26 27 1 0 0 0 0
10 8 1 0 0 0 0
30 34 1 0 0 0 0
8 7 1 0 0 0 0
31 30 1 0 0 0 0
7 6 1 0 0 0 0
34 31 1 0 0 0 0
6 5 1 0 0 0 0
14 12 1 0 0 0 0
5 4 1 0 0 0 0
16 30 1 0 0 0 0
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34 11 1 0 0 0 0
3 2 1 0 0 0 0
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27 70 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
19 62 1 0 0 0 0
19 63 1 0 0 0 0
20 64 1 0 0 0 0
23 67 1 0 0 0 0
13 56 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
15 59 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
7 52 1 0 0 0 0
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5 48 1 0 0 0 0
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2 42 1 0 0 0 0
2 43 1 0 0 0 0
1 39 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035678
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C([H])([H])[H])([C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@@]2(O[H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C30H44O8/c1-7-8-9-10-11-12-23(33)37-26-18(3)29(36)21(24-27(5,6)30(24,26)38-19(4)32)14-20(16-31)15-28(35)22(29)13-17(2)25(28)34/h13-14,18,21-22,24,26,31,35-36H,7-12,15-16H2,1-6H3/t18-,21+,22-,24-,26-,28-,29-,30-/m1/s1
> <INCHI_KEY>
SGGSFXYVDVXEDS-UZDJWKIJSA-N
> <FORMULA>
C30H44O8
> <MOLECULAR_WEIGHT>
532.674
> <EXACT_MASS>
532.303618377
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
82
> <JCHEM_AVERAGE_POLARIZABILITY>
58.52026191532492
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl octanoate
> <ALOGPS_LOGP>
3.60
> <JCHEM_LOGP>
3.024747248333332
> <ALOGPS_LOGS>
-4.62
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.933225775162544
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.570370247698069
> <JCHEM_PKA_STRONGEST_BASIC>
-2.731613546488827
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
141.7123
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.27e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl octanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035678 (12-O-octanoylphorbol-13-acetate)
RDKit 3D
82 85 0 0 0 0 0 0 0 0999 V2000
4.9187 1.7704 -3.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8837 0.2698 -3.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0475 -0.2438 -2.5323 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1772 0.3781 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9583 0.1318 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1532 0.7504 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9506 0.5190 2.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7132 1.2162 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7082 2.3162 1.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 0.4353 1.7606 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3934 0.8808 1.1420 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8027 0.4827 2.0527 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7728 1.4297 3.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1579 0.4448 1.2653 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3901 1.7492 0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 -0.6632 0.1435 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3016 -1.0165 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 -1.6674 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5241 -2.0474 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6488 -3.4603 -0.9816 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 -2.0345 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7253 -1.3048 2.4485 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5341 -2.0426 2.7432 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4406 -1.1632 3.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9569 -2.0869 4.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3484 0.2131 4.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8463 0.6093 5.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7669 0.9350 3.3437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4696 0.1707 2.0774 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8599 -0.3736 -0.7932 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4702 -1.1235 -0.6978 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7381 -2.1842 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1288 -1.4683 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3637 0.3550 -0.2877 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0488 1.2394 -1.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 2.3862 -1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3107 3.2190 -2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7316 2.6783 -1.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 2.3298 -2.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8774 2.0773 -4.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 2.0559 -4.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9264 -0.0018 -2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9172 -0.2411 -4.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9851 -0.0697 -3.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9491 -1.3316 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0644 -0.0500 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3648 1.4545 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0672 0.5615 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7848 -0.9467 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0411 0.3112 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3437 1.8259 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1567 0.9022 3.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7600 -0.5574 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3872 1.9780 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -0.5098 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1591 2.4224 3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2473 1.5605 3.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3439 1.0213 4.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8176 1.9064 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7455 -1.6021 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3139 -0.7740 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4594 -1.6137 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3865 -1.7095 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7810 -3.8143 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6357 -1.8304 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4449 -3.1190 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8235 -2.8724 3.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6880 1.6770 5.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9186 0.4082 5.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3256 0.0524 6.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6004 2.0039 3.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2989 0.5160 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2047 -0.0714 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8182 -2.3174 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3264 -1.9672 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3166 -3.1415 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8848 -0.7530 -2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 -1.4890 -1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 -2.4563 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8096 4.1613 -2.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 3.4455 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 2.6885 -3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
31 33 1 6
17 18 2 0
18 19 1 0
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35 36 1 0
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10 8 1 0
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8 7 1 0
31 30 1 0
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34 31 1 0
6 5 1 0
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5 4 1 0
16 30 1 0
4 3 1 0
34 11 1 0
3 2 1 0
11 12 1 0
2 1 1 0
31 32 1 0
36 38 2 0
22 29 1 0
8 9 2 0
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21 65 1 0
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11 54 1 6
12 55 1 1
28 71 1 0
27 68 1 0
27 69 1 0
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32 74 1 0
32 75 1 0
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19 62 1 0
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13 56 1 0
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15 59 1 0
37 80 1 0
37 81 1 0
37 82 1 0
7 52 1 0
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6 50 1 0
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5 48 1 0
5 49 1 0
4 46 1 0
4 47 1 0
3 44 1 0
3 45 1 0
2 42 1 0
2 43 1 0
1 39 1 0
1 40 1 0
1 41 1 0
M END
PDB for NP0035678 (12-O-octanoylphorbol-13-acetate)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 4.919 1.770 -3.627 0.00 0.00 C+0 HETATM 2 C UNK 0 4.884 0.270 -3.385 0.00 0.00 C+0 HETATM 3 C UNK 0 6.048 -0.244 -2.532 0.00 0.00 C+0 HETATM 4 C UNK 0 6.177 0.378 -1.138 0.00 0.00 C+0 HETATM 5 C UNK 0 4.958 0.132 -0.248 0.00 0.00 C+0 HETATM 6 C UNK 0 5.153 0.750 1.142 0.00 0.00 C+0 HETATM 7 C UNK 0 3.951 0.519 2.057 0.00 0.00 C+0 HETATM 8 C UNK 0 2.713 1.216 1.544 0.00 0.00 C+0 HETATM 9 O UNK 0 2.708 2.316 1.008 0.00 0.00 O+0 HETATM 10 O UNK 0 1.620 0.435 1.761 0.00 0.00 O+0 HETATM 11 C UNK 0 0.393 0.881 1.142 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.803 0.483 2.053 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.773 1.430 3.266 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.158 0.445 1.265 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.390 1.749 0.691 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.018 -0.663 0.144 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.302 -1.016 -0.592 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.369 -1.667 -0.077 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.524 -2.047 -0.972 0.00 0.00 C+0 HETATM 20 O UNK 0 -5.649 -3.460 -0.982 0.00 0.00 O+0 HETATM 21 C UNK 0 -4.580 -2.034 1.395 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.725 -1.305 2.449 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.534 -2.043 2.743 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.441 -1.163 3.785 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.957 -2.087 4.400 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.348 0.213 4.308 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.846 0.609 5.641 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.767 0.935 3.344 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.470 0.171 2.077 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.860 -0.374 -0.793 0.00 0.00 C+0 HETATM 31 C UNK 0 0.470 -1.123 -0.698 0.00 0.00 C+0 HETATM 32 C UNK 0 0.738 -2.184 0.342 0.00 0.00 C+0 HETATM 33 C UNK 0 1.129 -1.468 -2.019 0.00 0.00 C+0 HETATM 34 C UNK 0 0.364 0.355 -0.288 0.00 0.00 C+0 HETATM 35 O UNK 0 1.049 1.239 -1.219 0.00 0.00 O+0 HETATM 36 C UNK 0 0.415 2.386 -1.590 0.00 0.00 C+0 HETATM 37 C UNK 0 1.311 3.219 -2.451 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.732 2.678 -1.275 0.00 0.00 O+0 HETATM 39 H UNK 0 4.758 2.330 -2.701 0.00 0.00 H+0 HETATM 40 H UNK 0 5.877 2.077 -4.057 0.00 0.00 H+0 HETATM 41 H UNK 0 4.127 2.056 -4.327 0.00 0.00 H+0 HETATM 42 H UNK 0 3.926 -0.002 -2.928 0.00 0.00 H+0 HETATM 43 H UNK 0 4.917 -0.241 -4.355 0.00 0.00 H+0 HETATM 44 H UNK 0 6.985 -0.070 -3.075 0.00 0.00 H+0 HETATM 45 H UNK 0 5.949 -1.332 -2.429 0.00 0.00 H+0 HETATM 46 H UNK 0 7.064 -0.050 -0.655 0.00 0.00 H+0 HETATM 47 H UNK 0 6.365 1.454 -1.225 0.00 0.00 H+0 HETATM 48 H UNK 0 4.067 0.562 -0.716 0.00 0.00 H+0 HETATM 49 H UNK 0 4.785 -0.947 -0.150 0.00 0.00 H+0 HETATM 50 H UNK 0 6.041 0.311 1.613 0.00 0.00 H+0 HETATM 51 H UNK 0 5.344 1.826 1.041 0.00 0.00 H+0 HETATM 52 H UNK 0 4.157 0.902 3.062 0.00 0.00 H+0 HETATM 53 H UNK 0 3.760 -0.557 2.139 0.00 0.00 H+0 HETATM 54 H UNK 0 0.387 1.978 1.097 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.606 -0.510 2.468 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.159 2.422 3.014 0.00 0.00 H+0 HETATM 57 H UNK 0 0.247 1.561 3.644 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.344 1.021 4.103 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.818 1.906 -0.089 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.746 -1.602 0.632 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.314 -0.774 -1.655 0.00 0.00 H+0 HETATM 62 H UNK 0 -6.459 -1.614 -0.604 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.386 -1.710 -2.004 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.781 -3.814 -1.241 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.636 -1.830 1.624 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.445 -3.119 1.496 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.824 -2.872 3.172 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.688 1.677 5.824 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.919 0.408 5.726 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.326 0.052 6.426 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.600 2.004 3.410 0.00 0.00 H+0 HETATM 72 H UNK 0 -4.299 0.516 1.436 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.205 -0.071 -1.778 0.00 0.00 H+0 HETATM 74 H UNK 0 1.818 -2.317 0.469 0.00 0.00 H+0 HETATM 75 H UNK 0 0.326 -1.967 1.325 0.00 0.00 H+0 HETATM 76 H UNK 0 0.317 -3.142 0.017 0.00 0.00 H+0 HETATM 77 H UNK 0 0.885 -0.753 -2.812 0.00 0.00 H+0 HETATM 78 H UNK 0 2.217 -1.489 -1.904 0.00 0.00 H+0 HETATM 79 H UNK 0 0.800 -2.456 -2.359 0.00 0.00 H+0 HETATM 80 H UNK 0 0.810 4.161 -2.690 0.00 0.00 H+0 HETATM 81 H UNK 0 2.236 3.446 -1.915 0.00 0.00 H+0 HETATM 82 H UNK 0 1.526 2.688 -3.382 0.00 0.00 H+0 CONECT 1 2 39 40 41 CONECT 2 3 1 42 43 CONECT 3 4 2 44 45 CONECT 4 5 3 46 47 CONECT 5 6 4 48 49 CONECT 6 7 5 50 51 CONECT 7 8 6 52 53 CONECT 8 10 7 9 CONECT 9 8 CONECT 10 11 8 CONECT 11 10 34 12 54 CONECT 12 13 14 11 55 CONECT 13 12 56 57 58 CONECT 14 16 29 15 12 CONECT 15 14 59 CONECT 16 14 17 60 30 CONECT 17 18 16 61 CONECT 18 17 19 21 CONECT 19 18 20 62 63 CONECT 20 19 64 CONECT 21 18 22 65 66 CONECT 22 23 24 21 29 CONECT 23 22 67 CONECT 24 26 22 25 CONECT 25 24 CONECT 26 28 24 27 CONECT 27 26 68 69 70 CONECT 28 29 26 71 CONECT 29 14 28 72 22 CONECT 30 73 34 31 16 CONECT 31 33 30 34 32 CONECT 32 31 74 75 76 CONECT 33 31 77 78 79 CONECT 34 35 30 31 11 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 80 81 82 CONECT 38 36 CONECT 39 1 CONECT 40 1 CONECT 41 1 CONECT 42 2 CONECT 43 2 CONECT 44 3 CONECT 45 3 CONECT 46 4 CONECT 47 4 CONECT 48 5 CONECT 49 5 CONECT 50 6 CONECT 51 6 CONECT 52 7 CONECT 53 7 CONECT 54 11 CONECT 55 12 CONECT 56 13 CONECT 57 13 CONECT 58 13 CONECT 59 15 CONECT 60 16 CONECT 61 17 CONECT 62 19 CONECT 63 19 CONECT 64 20 CONECT 65 21 CONECT 66 21 CONECT 67 23 CONECT 68 27 CONECT 69 27 CONECT 70 27 CONECT 71 28 CONECT 72 29 CONECT 73 30 CONECT 74 32 CONECT 75 32 CONECT 76 32 CONECT 77 33 CONECT 78 33 CONECT 79 33 CONECT 80 37 CONECT 81 37 CONECT 82 37 MASTER 0 0 0 0 0 0 0 0 82 0 170 0 END SMILES for NP0035678 (12-O-octanoylphorbol-13-acetate)[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C([H])([H])[H])([C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@@]2(O[H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H] INCHI for NP0035678 (12-O-octanoylphorbol-13-acetate)InChI=1S/C30H44O8/c1-7-8-9-10-11-12-23(33)37-26-18(3)29(36)21(24-27(5,6)30(24,26)38-19(4)32)14-20(16-31)15-28(35)22(29)13-17(2)25(28)34/h13-14,18,21-22,24,26,31,35-36H,7-12,15-16H2,1-6H3/t18-,21+,22-,24-,26-,28-,29-,30-/m1/s1 3D Structure for NP0035678 (12-O-octanoylphorbol-13-acetate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C30H44O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 532.6740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 532.30362 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl octanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,2S,6R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl octanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C([H])([H])[H])([C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@@]2(O[H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C30H44O8/c1-7-8-9-10-11-12-23(33)37-26-18(3)29(36)21(24-27(5,6)30(24,26)38-19(4)32)14-20(16-31)15-28(35)22(29)13-17(2)25(28)34/h13-14,18,21-22,24,26,31,35-36H,7-12,15-16H2,1-6H3/t18-,21+,22-,24-,26-,28-,29-,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SGGSFXYVDVXEDS-UZDJWKIJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Diterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Phorbol esters | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic homopolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35518437 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 70698192 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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