Showing NP-Card for Phenylpyropene A (NP0004527)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:59:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004527 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Phenylpyropene A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Phenylpyropene A is found in Penicillium, Penicillium griseofulvum and Penicillium griseofulvum F1959. Phenylpyropene A was first documented in 2002 (PMID: 12546421). Based on a literature review very few articles have been published on [(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0004527 (Phenylpyropene A)
Mrv1652307012117533D
80 84 0 0 0 0 999 V2000
-7.2201 -0.0718 -3.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7367 -0.1495 -3.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1196 -0.2085 -4.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0391 -0.1584 -1.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 -0.2322 -1.8680 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2232 -0.2180 -0.3860 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9344 -1.4667 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8005 1.0272 0.1928 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3140 1.0192 1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5467 1.1782 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9460 1.1417 3.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3622 1.3703 1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9699 2.2479 -0.0523 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5265 2.0116 -0.3011 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9981 0.7536 0.3536 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1944 0.8585 1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 0.5730 -0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3066 1.7610 0.2169 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1673 2.3544 1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 1.3989 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1823 0.1509 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5460 -0.0350 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4401 0.9954 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8903 0.8485 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4933 -0.3528 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8795 -0.4514 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6874 0.6471 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1054 1.8498 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7413 1.9230 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9444 2.1748 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6648 2.4077 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 3.5948 0.4399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2583 -0.8676 -0.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0406 -0.7373 0.3431 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4195 -0.9038 1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1691 -1.8745 -0.0745 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6389 -3.0562 0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0833 -4.1526 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5542 -5.3391 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0677 -4.0931 -1.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2909 -1.6925 0.2885 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7553 -0.3708 -0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6415 -0.4337 -4.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6899 -0.6532 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5788 0.9868 -3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2798 -1.1531 -2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 0.6367 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5098 -1.8359 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -2.3147 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0358 -1.2638 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7533 1.2163 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5963 1.9933 3.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0459 1.1467 4.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4537 0.1702 3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3244 2.8476 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1541 2.9742 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9411 2.8632 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 2.0121 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 0.0397 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7598 1.7970 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3127 0.8609 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3895 0.5114 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0881 2.5595 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1083 3.3430 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 -1.0166 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9212 -1.2356 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3572 -1.3826 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7649 0.6142 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7456 2.7219 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3059 2.8814 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2243 -1.7027 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9023 -0.0231 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6112 -1.3459 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2365 -2.0246 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0113 -5.4723 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6288 -5.2124 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 -6.2673 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -2.4910 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4890 -1.7690 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 -0.4340 -1.3392 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 6 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
10 12 2 0 0 0 0
8 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 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 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
23 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
21 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
36 41 1 0 0 0 0
41 42 1 0 0 0 0
42 6 1 0 0 0 0
42 15 1 0 0 0 0
34 17 1 0 0 0 0
31 20 1 0 0 0 0
29 24 1 0 0 0 0
1 43 1 0 0 0 0
1 44 1 0 0 0 0
1 45 1 0 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
7 48 1 0 0 0 0
7 49 1 0 0 0 0
7 50 1 0 0 0 0
8 51 1 6 0 0 0
11 52 1 0 0 0 0
11 53 1 0 0 0 0
11 54 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
14 57 1 0 0 0 0
14 58 1 0 0 0 0
16 59 1 0 0 0 0
16 60 1 0 0 0 0
16 61 1 0 0 0 0
17 62 1 6 0 0 0
18 63 1 6 0 0 0
19 64 1 0 0 0 0
22 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 6 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
42 80 1 6 0 0 0
M END
3D MOL for NP0004527 (Phenylpyropene A)
RDKit 3D
80 84 0 0 0 0 0 0 0 0999 V2000
-7.2201 -0.0718 -3.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7367 -0.1495 -3.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1196 -0.2085 -4.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0391 -0.1584 -1.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 -0.2322 -1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2232 -0.2180 -0.3860 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9344 -1.4667 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8005 1.0272 0.1928 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3140 1.0192 1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5467 1.1782 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9460 1.1417 3.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3622 1.3703 1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9699 2.2479 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 2.0116 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9981 0.7536 0.3536 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1944 0.8585 1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 0.5730 -0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3066 1.7610 0.2169 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1673 2.3544 1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 1.3989 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1823 0.1509 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5460 -0.0350 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4401 0.9954 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8903 0.8485 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4933 -0.3528 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8795 -0.4514 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6874 0.6471 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1054 1.8498 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7413 1.9230 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9444 2.1748 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6648 2.4077 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 3.5948 0.4399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2583 -0.8676 -0.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0406 -0.7373 0.3431 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4195 -0.9038 1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1691 -1.8745 -0.0745 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6389 -3.0562 0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0833 -4.1526 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5542 -5.3391 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0677 -4.0931 -1.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2909 -1.6925 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7553 -0.3708 -0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6415 -0.4337 -4.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6899 -0.6532 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5788 0.9868 -3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2798 -1.1531 -2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 0.6367 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5098 -1.8359 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -2.3147 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0358 -1.2638 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7533 1.2163 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5963 1.9933 3.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0459 1.1467 4.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4537 0.1702 3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3244 2.8476 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1541 2.9742 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9411 2.8632 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 2.0121 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 0.0397 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7598 1.7970 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3127 0.8609 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3895 0.5114 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0881 2.5595 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1083 3.3430 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 -1.0166 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9212 -1.2356 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3572 -1.3826 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7649 0.6142 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7456 2.7219 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3059 2.8814 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2243 -1.7027 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9023 -0.0231 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6112 -1.3459 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2365 -2.0246 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0113 -5.4723 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6288 -5.2124 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 -6.2673 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -2.4910 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4890 -1.7690 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 -0.4340 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
6 5 1 6
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 2 0
8 13 1 0
13 14 1 0
14 15 1 0
15 16 1 1
15 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
23 30 1 0
30 31 1 0
31 32 2 0
21 33 1 0
33 34 1 0
34 35 1 1
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 2 0
36 41 1 0
41 42 1 0
42 6 1 0
42 15 1 0
34 17 1 0
31 20 1 0
29 24 1 0
1 43 1 0
1 44 1 0
1 45 1 0
5 46 1 0
5 47 1 0
7 48 1 0
7 49 1 0
7 50 1 0
8 51 1 6
11 52 1 0
11 53 1 0
11 54 1 0
13 55 1 0
13 56 1 0
14 57 1 0
14 58 1 0
16 59 1 0
16 60 1 0
16 61 1 0
17 62 1 6
18 63 1 6
19 64 1 0
22 65 1 0
25 66 1 0
26 67 1 0
27 68 1 0
28 69 1 0
29 70 1 0
35 71 1 0
35 72 1 0
35 73 1 0
36 74 1 6
39 75 1 0
39 76 1 0
39 77 1 0
41 78 1 0
41 79 1 0
42 80 1 6
M END
3D SDF for NP0004527 (Phenylpyropene A)
Mrv1652307012117533D
80 84 0 0 0 0 999 V2000
-7.2201 -0.0718 -3.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7367 -0.1495 -3.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1196 -0.2085 -4.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0391 -0.1584 -1.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 -0.2322 -1.8680 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2232 -0.2180 -0.3860 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9344 -1.4667 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8005 1.0272 0.1928 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3140 1.0192 1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5467 1.1782 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9460 1.1417 3.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3622 1.3703 1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9699 2.2479 -0.0523 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5265 2.0116 -0.3011 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9981 0.7536 0.3536 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1944 0.8585 1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 0.5730 -0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3066 1.7610 0.2169 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1673 2.3544 1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 1.3989 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1823 0.1509 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5460 -0.0350 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4401 0.9954 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8903 0.8485 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4933 -0.3528 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8795 -0.4514 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6874 0.6471 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1054 1.8498 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7413 1.9230 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9444 2.1748 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6648 2.4077 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 3.5948 0.4399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2583 -0.8676 -0.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0406 -0.7373 0.3431 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4195 -0.9038 1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1691 -1.8745 -0.0745 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6389 -3.0562 0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0833 -4.1526 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5542 -5.3391 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0677 -4.0931 -1.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2909 -1.6925 0.2885 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7553 -0.3708 -0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6415 -0.4337 -4.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6899 -0.6532 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5788 0.9868 -3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2798 -1.1531 -2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 0.6367 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5098 -1.8359 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -2.3147 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0358 -1.2638 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7533 1.2163 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5963 1.9933 3.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0459 1.1467 4.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4537 0.1702 3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3244 2.8476 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1541 2.9742 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9411 2.8632 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 2.0121 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 0.0397 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7598 1.7970 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3127 0.8609 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3895 0.5114 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0881 2.5595 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1083 3.3430 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 -1.0166 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9212 -1.2356 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3572 -1.3826 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7649 0.6142 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7456 2.7219 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3059 2.8814 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2243 -1.7027 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9023 -0.0231 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6112 -1.3459 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2365 -2.0246 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0113 -5.4723 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6288 -5.2124 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 -6.2673 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -2.4910 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4890 -1.7690 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 -0.4340 -1.3392 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
2 4 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 6 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
10 12 2 0 0 0 0
8 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 2 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 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
23 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
21 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
36 41 1 0 0 0 0
41 42 1 0 0 0 0
42 6 1 0 0 0 0
42 15 1 0 0 0 0
34 17 1 0 0 0 0
31 20 1 0 0 0 0
29 24 1 0 0 0 0
1 43 1 0 0 0 0
1 44 1 0 0 0 0
1 45 1 0 0 0 0
5 46 1 0 0 0 0
5 47 1 0 0 0 0
7 48 1 0 0 0 0
7 49 1 0 0 0 0
7 50 1 0 0 0 0
8 51 1 6 0 0 0
11 52 1 0 0 0 0
11 53 1 0 0 0 0
11 54 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
14 57 1 0 0 0 0
14 58 1 0 0 0 0
16 59 1 0 0 0 0
16 60 1 0 0 0 0
16 61 1 0 0 0 0
17 62 1 6 0 0 0
18 63 1 6 0 0 0
19 64 1 0 0 0 0
22 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 6 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
42 80 1 6 0 0 0
M END
> <DATABASE_ID>
NP0004527
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])C2=C(O[C@]3(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]4([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]13[H])C([H])=C(OC2=O)C1=C([H])C([H])=C([H])C([H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C32H38O10/c1-17(33)38-16-31(5)23-15-25(40-19(3)35)32(6)28(30(23,4)13-12-24(31)39-18(2)34)27(36)26-22(42-32)14-21(41-29(26)37)20-10-8-7-9-11-20/h7-11,14,23-25,27-28,36H,12-13,15-16H2,1-6H3/t23-,24+,25+,27+,28-,30+,31+,32-/m1/s1
> <INCHI_KEY>
QHPKCPGUVVWHPW-QQJWEHFTSA-N
> <FORMULA>
C32H38O10
> <MOLECULAR_WEIGHT>
582.646
> <EXACT_MASS>
582.246497424
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
62.8807196965452
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl acetate
> <ALOGPS_LOGP>
3.91
> <JCHEM_LOGP>
2.1240158329999996
> <ALOGPS_LOGS>
-5.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.83904125888407
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3066033533641077
> <JCHEM_POLAR_SURFACE_AREA>
134.66
> <JCHEM_REFRACTIVITY>
150.0187
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.49e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004527 (Phenylpyropene A)
RDKit 3D
80 84 0 0 0 0 0 0 0 0999 V2000
-7.2201 -0.0718 -3.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7367 -0.1495 -3.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1196 -0.2085 -4.2123 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0391 -0.1584 -1.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6193 -0.2322 -1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2232 -0.2180 -0.3860 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9344 -1.4667 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8005 1.0272 0.1928 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3140 1.0192 1.4652 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5467 1.1782 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9460 1.1417 3.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3622 1.3703 1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9699 2.2479 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 2.0116 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9981 0.7536 0.3536 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1944 0.8585 1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 0.5730 -0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3066 1.7610 0.2169 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1673 2.3544 1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7267 1.3989 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1823 0.1509 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5460 -0.0350 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4401 0.9954 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8903 0.8485 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4933 -0.3528 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8795 -0.4514 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6874 0.6471 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1054 1.8498 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7413 1.9230 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9444 2.1748 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6648 2.4077 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 3.5948 0.4399 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2583 -0.8676 -0.4197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0406 -0.7373 0.3431 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4195 -0.9038 1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1691 -1.8745 -0.0745 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6389 -3.0562 0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0833 -4.1526 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5542 -5.3391 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0677 -4.0931 -1.4454 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2909 -1.6925 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7553 -0.3708 -0.3227 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6415 -0.4337 -4.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6899 -0.6532 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5788 0.9868 -3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2798 -1.1531 -2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2131 0.6367 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5098 -1.8359 1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -2.3147 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0358 -1.2638 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7533 1.2163 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5963 1.9933 3.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0459 1.1467 4.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4537 0.1702 3.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3244 2.8476 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1541 2.9742 0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9411 2.8632 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2653 2.0121 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 0.0397 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7598 1.7970 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3127 0.8609 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3895 0.5114 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0881 2.5595 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1083 3.3430 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 -1.0166 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9212 -1.2356 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3572 -1.3826 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7649 0.6142 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7456 2.7219 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3059 2.8814 -0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2243 -1.7027 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9023 -0.0231 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6112 -1.3459 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2365 -2.0246 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0113 -5.4723 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6288 -5.2124 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 -6.2673 -0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8270 -2.4910 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4890 -1.7690 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3018 -0.4340 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
6 5 1 6
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 2 0
8 13 1 0
13 14 1 0
14 15 1 0
15 16 1 1
15 17 1 0
17 18 1 0
18 19 1 0
18 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
23 30 1 0
30 31 1 0
31 32 2 0
21 33 1 0
33 34 1 0
34 35 1 1
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 2 0
36 41 1 0
41 42 1 0
42 6 1 0
42 15 1 0
34 17 1 0
31 20 1 0
29 24 1 0
1 43 1 0
1 44 1 0
1 45 1 0
5 46 1 0
5 47 1 0
7 48 1 0
7 49 1 0
7 50 1 0
8 51 1 6
11 52 1 0
11 53 1 0
11 54 1 0
13 55 1 0
13 56 1 0
14 57 1 0
14 58 1 0
16 59 1 0
16 60 1 0
16 61 1 0
17 62 1 6
18 63 1 6
19 64 1 0
22 65 1 0
25 66 1 0
26 67 1 0
27 68 1 0
28 69 1 0
29 70 1 0
35 71 1 0
35 72 1 0
35 73 1 0
36 74 1 6
39 75 1 0
39 76 1 0
39 77 1 0
41 78 1 0
41 79 1 0
42 80 1 6
M END
PDB for NP0004527 (Phenylpyropene A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -7.220 -0.072 -3.166 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.737 -0.150 -3.118 0.00 0.00 C+0 HETATM 3 O UNK 0 -5.120 -0.209 -4.212 0.00 0.00 O+0 HETATM 4 O UNK 0 -5.039 -0.158 -1.940 0.00 0.00 O+0 HETATM 5 C UNK 0 -3.619 -0.232 -1.868 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.223 -0.218 -0.386 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.934 -1.467 0.137 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.801 1.027 0.193 0.00 0.00 C+0 HETATM 9 O UNK 0 -4.314 1.019 1.465 0.00 0.00 O+0 HETATM 10 C UNK 0 -5.547 1.178 1.968 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.946 1.142 3.391 0.00 0.00 C+0 HETATM 12 O UNK 0 -6.362 1.370 1.056 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.970 2.248 -0.052 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.527 2.012 -0.301 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.998 0.754 0.354 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.194 0.859 1.807 0.00 0.00 C+0 HETATM 17 C UNK 0 0.455 0.573 -0.048 0.00 0.00 C+0 HETATM 18 C UNK 0 1.307 1.761 0.217 0.00 0.00 C+0 HETATM 19 O UNK 0 1.167 2.354 1.438 0.00 0.00 O+0 HETATM 20 C UNK 0 2.727 1.399 0.023 0.00 0.00 C+0 HETATM 21 C UNK 0 3.182 0.151 -0.279 0.00 0.00 C+0 HETATM 22 C UNK 0 4.546 -0.035 -0.431 0.00 0.00 C+0 HETATM 23 C UNK 0 5.440 0.995 -0.285 0.00 0.00 C+0 HETATM 24 C UNK 0 6.890 0.849 -0.436 0.00 0.00 C+0 HETATM 25 C UNK 0 7.493 -0.353 -0.740 0.00 0.00 C+0 HETATM 26 C UNK 0 8.880 -0.451 -0.875 0.00 0.00 C+0 HETATM 27 C UNK 0 9.687 0.647 -0.708 0.00 0.00 C+0 HETATM 28 C UNK 0 9.105 1.850 -0.405 0.00 0.00 C+0 HETATM 29 C UNK 0 7.741 1.923 -0.278 0.00 0.00 C+0 HETATM 30 O UNK 0 4.944 2.175 0.006 0.00 0.00 O+0 HETATM 31 C UNK 0 3.665 2.408 0.161 0.00 0.00 C+0 HETATM 32 O UNK 0 3.334 3.595 0.440 0.00 0.00 O+0 HETATM 33 O UNK 0 2.258 -0.868 -0.420 0.00 0.00 O+0 HETATM 34 C UNK 0 1.041 -0.737 0.343 0.00 0.00 C+0 HETATM 35 C UNK 0 1.420 -0.904 1.766 0.00 0.00 C+0 HETATM 36 C UNK 0 0.169 -1.875 -0.075 0.00 0.00 C+0 HETATM 37 O UNK 0 0.639 -3.056 0.547 0.00 0.00 O+0 HETATM 38 C UNK 0 1.083 -4.153 -0.181 0.00 0.00 C+0 HETATM 39 C UNK 0 1.554 -5.339 0.566 0.00 0.00 C+0 HETATM 40 O UNK 0 1.068 -4.093 -1.445 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.291 -1.692 0.289 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.755 -0.371 -0.323 0.00 0.00 C+0 HETATM 43 H UNK 0 -7.641 -0.434 -4.109 0.00 0.00 H+0 HETATM 44 H UNK 0 -7.690 -0.653 -2.344 0.00 0.00 H+0 HETATM 45 H UNK 0 -7.579 0.987 -3.027 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.280 -1.153 -2.360 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.213 0.637 -2.408 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.510 -1.836 1.069 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.839 -2.315 -0.578 0.00 0.00 H+0 HETATM 50 H UNK 0 -5.036 -1.264 0.189 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.753 1.216 -0.367 0.00 0.00 H+0 HETATM 52 H UNK 0 -6.596 1.993 3.666 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.046 1.147 4.045 0.00 0.00 H+0 HETATM 54 H UNK 0 -6.454 0.170 3.568 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.324 2.848 -0.947 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.154 2.974 0.796 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.941 2.863 0.138 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.265 2.012 -1.387 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.860 0.040 2.214 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.760 1.797 2.090 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.313 0.861 2.444 0.00 0.00 H+0 HETATM 62 H UNK 0 0.390 0.511 -1.184 0.00 0.00 H+0 HETATM 63 H UNK 0 1.088 2.559 -0.555 0.00 0.00 H+0 HETATM 64 H UNK 0 1.108 3.343 1.411 0.00 0.00 H+0 HETATM 65 H UNK 0 4.923 -1.017 -0.670 0.00 0.00 H+0 HETATM 66 H UNK 0 6.921 -1.236 -0.881 0.00 0.00 H+0 HETATM 67 H UNK 0 9.357 -1.383 -1.112 0.00 0.00 H+0 HETATM 68 H UNK 0 10.765 0.614 -0.804 0.00 0.00 H+0 HETATM 69 H UNK 0 9.746 2.722 -0.273 0.00 0.00 H+0 HETATM 70 H UNK 0 7.306 2.881 -0.039 0.00 0.00 H+0 HETATM 71 H UNK 0 2.224 -1.703 1.796 0.00 0.00 H+0 HETATM 72 H UNK 0 1.902 -0.023 2.233 0.00 0.00 H+0 HETATM 73 H UNK 0 0.611 -1.346 2.409 0.00 0.00 H+0 HETATM 74 H UNK 0 0.237 -2.025 -1.185 0.00 0.00 H+0 HETATM 75 H UNK 0 1.011 -5.472 1.517 0.00 0.00 H+0 HETATM 76 H UNK 0 2.629 -5.212 0.818 0.00 0.00 H+0 HETATM 77 H UNK 0 1.456 -6.267 -0.038 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.827 -2.491 -0.296 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.489 -1.769 1.348 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.302 -0.434 -1.339 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 46 47 CONECT 6 5 7 8 42 CONECT 7 6 48 49 50 CONECT 8 6 9 13 51 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 52 53 54 CONECT 12 10 CONECT 13 8 14 55 56 CONECT 14 13 15 57 58 CONECT 15 14 16 17 42 CONECT 16 15 59 60 61 CONECT 17 15 18 34 62 CONECT 18 17 19 20 63 CONECT 19 18 64 CONECT 20 18 21 31 CONECT 21 20 22 33 CONECT 22 21 23 65 CONECT 23 22 24 30 CONECT 24 23 25 29 CONECT 25 24 26 66 CONECT 26 25 27 67 CONECT 27 26 28 68 CONECT 28 27 29 69 CONECT 29 28 24 70 CONECT 30 23 31 CONECT 31 30 32 20 CONECT 32 31 CONECT 33 21 34 CONECT 34 33 35 36 17 CONECT 35 34 71 72 73 CONECT 36 34 37 41 74 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 75 76 77 CONECT 40 38 CONECT 41 36 42 78 79 CONECT 42 41 6 15 80 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 5 CONECT 47 5 CONECT 48 7 CONECT 49 7 CONECT 50 7 CONECT 51 8 CONECT 52 11 CONECT 53 11 CONECT 54 11 CONECT 55 13 CONECT 56 13 CONECT 57 14 CONECT 58 14 CONECT 59 16 CONECT 60 16 CONECT 61 16 CONECT 62 17 CONECT 63 18 CONECT 64 19 CONECT 65 22 CONECT 66 25 CONECT 67 26 CONECT 68 27 CONECT 69 28 CONECT 70 29 CONECT 71 35 CONECT 72 35 CONECT 73 35 CONECT 74 36 CONECT 75 39 CONECT 76 39 CONECT 77 39 CONECT 78 41 CONECT 79 41 CONECT 80 42 MASTER 0 0 0 0 0 0 0 0 80 0 168 0 END SMILES for NP0004527 (Phenylpyropene A)[H]O[C@@]1([H])C2=C(O[C@]3(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]4([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]13[H])C([H])=C(OC2=O)C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0004527 (Phenylpyropene A)InChI=1S/C32H38O10/c1-17(33)38-16-31(5)23-15-25(40-19(3)35)32(6)28(30(23,4)13-12-24(31)39-18(2)34)27(36)26-22(42-32)14-21(41-29(26)37)20-10-8-7-9-11-20/h7-11,14,23-25,27-28,36H,12-13,15-16H2,1-6H3/t23-,24+,25+,27+,28-,30+,31+,32-/m1/s1 3D Structure for NP0004527 (Phenylpyropene A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C32H38O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 582.6460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 582.24650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-phenyl-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]1(C)OC3=C([C@H](O)[C@H]21)C(=O)OC(=C3)C1=CC=CC=C1)OC(C)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C32H38O10/c1-17(33)38-16-31(5)23-15-25(40-19(3)35)32(6)28(30(23,4)13-12-24(31)39-18(2)34)27(36)26-22(42-32)14-21(41-29(26)37)20-10-8-7-9-11-20/h7-11,14,23-25,27-28,36H,12-13,15-16H2,1-6H3/t23-,24+,25+,27+,28-,30+,31+,32-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QHPKCPGUVVWHPW-QQJWEHFTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020548 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9976060 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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