Showing NP-Card for neglignan E (NP0043447)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:51:05 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043447 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | neglignan E | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | CHEMBL2386333 belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. neglignan E is found in Schisandra neglecta. It was first documented in 2013 (Gao, X. -M., et al.). Based on a literature review very few articles have been published on CHEMBL2386333. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043447 (neglignan E)Mrv1652306212102513D 75 77 0 0 0 0 999 V2000 5.9712 -3.1298 -1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 -2.0307 -2.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -1.5999 -1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 -2.1125 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 -1.6088 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -0.5411 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -0.0666 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 0.9289 -1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 0.4477 -2.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 -0.5624 -1.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 -0.0627 -3.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 1.1041 -3.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 0.0683 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -0.6428 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 -0.0216 1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 1.2922 2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 1.9645 2.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 1.2815 3.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 1.9948 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 3.2823 2.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 4.2029 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 1.3783 1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 2.0746 1.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 2.0771 2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -2.0948 0.5003 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9480 -2.2997 0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -1.8979 -1.2496 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6870 -2.0653 -1.5784 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5548 -1.1772 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 -3.5251 -1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 -3.0473 1.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1327 -4.2946 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 -3.4507 1.7753 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6950 -4.4924 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 -2.2618 1.8575 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3428 -4.0211 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -3.3598 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -2.8752 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -2.9196 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 1.0707 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 0.5527 -3.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.5905 -2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 1.9133 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 0.8835 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.4462 -4.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 -0.6054 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 0.4013 3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 1.9638 3.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0679 1.0128 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 4.1356 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 5.2129 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 4.0512 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8281 2.4511 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 2.7476 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 1.0683 2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -2.3308 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -2.5176 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -0.8509 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 -1.7546 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 -1.4682 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6075 -1.2453 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 -0.1282 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 -4.1710 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 -3.8855 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1700 -3.6433 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 -2.5234 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 -4.9899 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 -4.8253 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 -4.0189 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3762 -3.9602 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 -4.7503 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 -4.1386 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 -5.4260 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 -2.6301 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -1.5115 2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 0 0 0 0 10 3 2 0 0 0 0 19 16 1 0 0 0 0 5 4 2 0 0 0 0 7 8 1 0 0 0 0 16 15 2 0 0 0 0 8 9 1 0 0 0 0 4 3 1 0 0 0 0 22 23 1 0 0 0 0 15 14 1 0 0 0 0 23 24 1 0 0 0 0 14 13 2 0 0 0 0 19 20 1 0 0 0 0 7 6 2 0 0 0 0 16 17 1 0 0 0 0 5 35 1 0 0 0 0 17 18 1 0 0 0 0 6 13 1 0 0 0 0 3 2 1 0 0 0 0 14 25 1 0 0 0 0 2 1 1 0 0 0 0 10 7 1 0 0 0 0 10 11 1 0 0 0 0 35 33 1 0 0 0 0 11 12 1 0 0 0 0 13 22 1 0 0 0 0 25 26 1 0 0 0 0 33 31 1 0 0 0 0 26 27 1 0 0 0 0 31 25 1 0 0 0 0 27 28 1 0 0 0 0 6 5 1 0 0 0 0 28 29 1 0 0 0 0 33 34 1 0 0 0 0 28 30 1 0 0 0 0 22 19 2 0 0 0 0 20 21 1 0 0 0 0 4 39 1 0 0 0 0 15 46 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 25 56 1 6 0 0 0 33 70 1 1 0 0 0 31 66 1 1 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 6 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 M END 3D MOL for NP0043447 (neglignan E)RDKit 3D 75 77 0 0 0 0 0 0 0 0999 V2000 5.9712 -3.1298 -1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 -2.0307 -2.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -1.5999 -1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 -2.1125 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 -1.6088 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -0.5411 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -0.0666 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 0.9289 -1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 0.4477 -2.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 -0.5624 -1.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 -0.0627 -3.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 1.1041 -3.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 0.0683 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -0.6428 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 -0.0216 1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 1.2922 2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 1.9645 2.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 1.2815 3.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 1.9948 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 3.2823 2.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 4.2029 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 1.3783 1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 2.0746 1.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 2.0771 2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -2.0948 0.5003 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9480 -2.2997 0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -1.8979 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 -2.0653 -1.5784 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5548 -1.1772 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 -3.5251 -1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 -3.0473 1.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1327 -4.2946 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 -3.4507 1.7753 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6950 -4.4924 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 -2.2618 1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3428 -4.0211 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -3.3598 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -2.8752 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -2.9196 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 1.0707 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 0.5527 -3.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.5905 -2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 1.9133 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 0.8835 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.4462 -4.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 -0.6054 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 0.4013 3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 1.9638 3.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0679 1.0128 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 4.1356 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 5.2129 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 4.0512 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8281 2.4511 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 2.7476 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 1.0683 2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -2.3308 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -2.5176 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -0.8509 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 -1.7546 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 -1.4682 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6075 -1.2453 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 -0.1282 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 -4.1710 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 -3.8855 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1700 -3.6433 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 -2.5234 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 -4.9899 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 -4.8253 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 -4.0189 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3762 -3.9602 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 -4.7503 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 -4.1386 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 -5.4260 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 -2.6301 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -1.5115 2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 0 10 3 2 0 19 16 1 0 5 4 2 0 7 8 1 0 16 15 2 0 8 9 1 0 4 3 1 0 22 23 1 0 15 14 1 0 23 24 1 0 14 13 2 0 19 20 1 0 7 6 2 0 16 17 1 0 5 35 1 0 17 18 1 0 6 13 1 0 3 2 1 0 14 25 1 0 2 1 1 0 10 7 1 0 10 11 1 0 35 33 1 0 11 12 1 0 13 22 1 0 25 26 1 0 33 31 1 0 26 27 1 0 31 25 1 0 27 28 1 0 6 5 1 0 28 29 1 0 33 34 1 0 28 30 1 0 22 19 2 0 20 21 1 0 4 39 1 0 15 46 1 0 35 74 1 0 35 75 1 0 25 56 1 6 33 70 1 1 31 66 1 1 34 71 1 0 34 72 1 0 34 73 1 0 32 67 1 0 32 68 1 0 32 69 1 0 9 40 1 0 9 41 1 0 9 42 1 0 24 53 1 0 24 54 1 0 24 55 1 0 18 47 1 0 18 48 1 0 18 49 1 0 1 36 1 0 1 37 1 0 1 38 1 0 12 43 1 0 12 44 1 0 12 45 1 0 27 57 1 0 27 58 1 0 28 59 1 6 29 60 1 0 29 61 1 0 29 62 1 0 30 63 1 0 30 64 1 0 30 65 1 0 21 50 1 0 21 51 1 0 21 52 1 0 M END 3D SDF for NP0043447 (neglignan E)Mrv1652306212102513D 75 77 0 0 0 0 999 V2000 5.9712 -3.1298 -1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 -2.0307 -2.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -1.5999 -1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 -2.1125 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 -1.6088 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -0.5411 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -0.0666 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 0.9289 -1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 0.4477 -2.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 -0.5624 -1.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 -0.0627 -3.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 1.1041 -3.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 0.0683 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -0.6428 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 -0.0216 1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 1.2922 2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 1.9645 2.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 1.2815 3.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 1.9948 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 3.2823 2.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 4.2029 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 1.3783 1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 2.0746 1.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 2.0771 2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -2.0948 0.5003 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9480 -2.2997 0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -1.8979 -1.2496 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6870 -2.0653 -1.5784 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5548 -1.1772 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 -3.5251 -1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 -3.0473 1.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1327 -4.2946 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 -3.4507 1.7753 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6950 -4.4924 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 -2.2618 1.8575 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3428 -4.0211 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -3.3598 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -2.8752 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -2.9196 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 1.0707 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 0.5527 -3.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.5905 -2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 1.9133 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 0.8835 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.4462 -4.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 -0.6054 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 0.4013 3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 1.9638 3.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0679 1.0128 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 4.1356 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 5.2129 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 4.0512 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8281 2.4511 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 2.7476 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 1.0683 2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -2.3308 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -2.5176 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -0.8509 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 -1.7546 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 -1.4682 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6075 -1.2453 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 -0.1282 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 -4.1710 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 -3.8855 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1700 -3.6433 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 -2.5234 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 -4.9899 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 -4.8253 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 -4.0189 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3762 -3.9602 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 -4.7503 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 -4.1386 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 -5.4260 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 -2.6301 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -1.5115 2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 0 0 0 0 10 3 2 0 0 0 0 19 16 1 0 0 0 0 5 4 2 0 0 0 0 7 8 1 0 0 0 0 16 15 2 0 0 0 0 8 9 1 0 0 0 0 4 3 1 0 0 0 0 22 23 1 0 0 0 0 15 14 1 0 0 0 0 23 24 1 0 0 0 0 14 13 2 0 0 0 0 19 20 1 0 0 0 0 7 6 2 0 0 0 0 16 17 1 0 0 0 0 5 35 1 0 0 0 0 17 18 1 0 0 0 0 6 13 1 0 0 0 0 3 2 1 0 0 0 0 14 25 1 0 0 0 0 2 1 1 0 0 0 0 10 7 1 0 0 0 0 10 11 1 0 0 0 0 35 33 1 0 0 0 0 11 12 1 0 0 0 0 13 22 1 0 0 0 0 25 26 1 0 0 0 0 33 31 1 0 0 0 0 26 27 1 0 0 0 0 31 25 1 0 0 0 0 27 28 1 0 0 0 0 6 5 1 0 0 0 0 28 29 1 0 0 0 0 33 34 1 0 0 0 0 28 30 1 0 0 0 0 22 19 2 0 0 0 0 20 21 1 0 0 0 0 4 39 1 0 0 0 0 15 46 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 25 56 1 6 0 0 0 33 70 1 1 0 0 0 31 66 1 1 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 6 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 M END > <DATABASE_ID> NP0043447 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C2=C1[C@]([H])(OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C21 > <INCHI_IDENTIFIER> InChI=1S/C28H40O7/c1-15(2)14-35-24-17(4)16(3)11-18-12-20(29-5)25(31-7)27(33-9)22(18)23-19(24)13-21(30-6)26(32-8)28(23)34-10/h12-13,15-17,24H,11,14H2,1-10H3/t16-,17-,24+/m0/s1 > <INCHI_KEY> VLURTMXFQXKLON-WOGXIUBCSA-N > <FORMULA> C28H40O7 > <MOLECULAR_WEIGHT> 488.621 > <EXACT_MASS> 488.277403628 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 54.468640638936236 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (9S,10S,11R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-11-(2-methylpropoxy)tricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaene > <ALOGPS_LOGP> 5.13 > <JCHEM_LOGP> 5.435308325333333 > <ALOGPS_LOGS> -5.74 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -3.865728550483905 > <JCHEM_POLAR_SURFACE_AREA> 64.61000000000001 > <JCHEM_REFRACTIVITY> 136.4867 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.91e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (9S,10S,11R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-11-(2-methylpropoxy)tricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaene > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043447 (neglignan E)RDKit 3D 75 77 0 0 0 0 0 0 0 0999 V2000 5.9712 -3.1298 -1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 -2.0307 -2.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -1.5999 -1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 -2.1125 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 -1.6088 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -0.5411 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2654 -0.0666 -1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 0.9289 -1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 0.4477 -2.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3983 -0.5624 -1.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 -0.0627 -3.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 1.1041 -3.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 0.0683 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -0.6428 0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4751 -0.0216 1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 1.2922 2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 1.9645 2.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 1.2815 3.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 1.9948 1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0693 3.2823 2.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 4.2029 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 1.3783 1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 2.0746 1.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 2.0771 2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -2.0948 0.5003 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9480 -2.2997 0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -1.8979 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 -2.0653 -1.5784 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5548 -1.1772 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 -3.5251 -1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 -3.0473 1.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1327 -4.2946 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 -3.4507 1.7753 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6950 -4.4924 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 -2.2618 1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3428 -4.0211 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -3.3598 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -2.8752 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -2.9196 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 1.0707 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 0.5527 -3.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.5905 -2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 1.9133 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 0.8835 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.4462 -4.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 -0.6054 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 0.4013 3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 1.9638 3.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0679 1.0128 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3114 4.1356 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 5.2129 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 4.0512 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8281 2.4511 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 2.7476 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 1.0683 2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -2.3308 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5979 -2.5176 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 -0.8509 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 -1.7546 -2.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4826 -1.4682 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6075 -1.2453 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2519 -0.1282 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 -4.1710 -2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 -3.8855 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1700 -3.6433 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 -2.5234 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 -4.9899 2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 -4.8253 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 -4.0189 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3762 -3.9602 2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 -4.7503 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5276 -4.1386 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 -5.4260 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 -2.6301 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -1.5115 2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 31 32 1 0 10 3 2 0 19 16 1 0 5 4 2 0 7 8 1 0 16 15 2 0 8 9 1 0 4 3 1 0 22 23 1 0 15 14 1 0 23 24 1 0 14 13 2 0 19 20 1 0 7 6 2 0 16 17 1 0 5 35 1 0 17 18 1 0 6 13 1 0 3 2 1 0 14 25 1 0 2 1 1 0 10 7 1 0 10 11 1 0 35 33 1 0 11 12 1 0 13 22 1 0 25 26 1 0 33 31 1 0 26 27 1 0 31 25 1 0 27 28 1 0 6 5 1 0 28 29 1 0 33 34 1 0 28 30 1 0 22 19 2 0 20 21 1 0 4 39 1 0 15 46 1 0 35 74 1 0 35 75 1 0 25 56 1 6 33 70 1 1 31 66 1 1 34 71 1 0 34 72 1 0 34 73 1 0 32 67 1 0 32 68 1 0 32 69 1 0 9 40 1 0 9 41 1 0 9 42 1 0 24 53 1 0 24 54 1 0 24 55 1 0 18 47 1 0 18 48 1 0 18 49 1 0 1 36 1 0 1 37 1 0 1 38 1 0 12 43 1 0 12 44 1 0 12 45 1 0 27 57 1 0 27 58 1 0 28 59 1 6 29 60 1 0 29 61 1 0 29 62 1 0 30 63 1 0 30 64 1 0 30 65 1 0 21 50 1 0 21 51 1 0 21 52 1 0 M END PDB for NP0043447 (neglignan E)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 5.971 -3.130 -1.626 0.00 0.00 C+0 HETATM 2 O UNK 0 5.228 -2.031 -2.133 0.00 0.00 O+0 HETATM 3 C UNK 0 4.153 -1.600 -1.400 0.00 0.00 C+0 HETATM 4 C UNK 0 3.772 -2.112 -0.159 0.00 0.00 C+0 HETATM 5 C UNK 0 2.650 -1.609 0.539 0.00 0.00 C+0 HETATM 6 C UNK 0 1.908 -0.541 -0.014 0.00 0.00 C+0 HETATM 7 C UNK 0 2.265 -0.067 -1.295 0.00 0.00 C+0 HETATM 8 O UNK 0 1.498 0.929 -1.860 0.00 0.00 O+0 HETATM 9 C UNK 0 0.781 0.448 -2.996 0.00 0.00 C+0 HETATM 10 C UNK 0 3.398 -0.562 -1.958 0.00 0.00 C+0 HETATM 11 O UNK 0 3.753 -0.063 -3.190 0.00 0.00 O+0 HETATM 12 C UNK 0 4.558 1.104 -3.017 0.00 0.00 C+0 HETATM 13 C UNK 0 0.779 0.068 0.720 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.418 -0.643 0.949 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.475 -0.022 1.659 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.380 1.292 2.119 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.368 1.964 2.789 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.596 1.282 3.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.194 1.995 1.889 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.069 3.282 2.359 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.397 4.203 1.319 0.00 0.00 C+0 HETATM 22 C UNK 0 0.887 1.378 1.239 0.00 0.00 C+0 HETATM 23 O UNK 0 2.063 2.075 1.057 0.00 0.00 O+0 HETATM 24 C UNK 0 2.829 2.077 2.261 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.581 -2.095 0.500 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.948 -2.300 0.098 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.198 -1.898 -1.250 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.687 -2.065 -1.578 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.555 -1.177 -0.685 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.124 -3.525 -1.448 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.230 -3.047 1.684 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.133 -4.295 1.708 0.00 0.00 C+0 HETATM 33 C UNK 0 1.279 -3.451 1.775 0.00 0.00 C+0 HETATM 34 C UNK 0 1.695 -4.492 0.726 0.00 0.00 C+0 HETATM 35 C UNK 0 2.273 -2.262 1.857 0.00 0.00 C+0 HETATM 36 H UNK 0 5.343 -4.021 -1.526 0.00 0.00 H+0 HETATM 37 H UNK 0 6.762 -3.360 -2.347 0.00 0.00 H+0 HETATM 38 H UNK 0 6.452 -2.875 -0.676 0.00 0.00 H+0 HETATM 39 H UNK 0 4.336 -2.920 0.299 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.111 1.071 -3.113 0.00 0.00 H+0 HETATM 41 H UNK 0 1.382 0.553 -3.903 0.00 0.00 H+0 HETATM 42 H UNK 0 0.450 -0.591 -2.874 0.00 0.00 H+0 HETATM 43 H UNK 0 3.993 1.913 -2.543 0.00 0.00 H+0 HETATM 44 H UNK 0 5.463 0.884 -2.440 0.00 0.00 H+0 HETATM 45 H UNK 0 4.867 1.446 -4.010 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.374 -0.605 1.836 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.454 0.401 3.636 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.272 1.964 3.525 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.068 1.013 2.049 0.00 0.00 H+0 HETATM 50 H UNK 0 0.311 4.136 0.486 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.333 5.213 1.734 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.421 4.051 0.959 0.00 0.00 H+0 HETATM 53 H UNK 0 3.828 2.451 2.018 0.00 0.00 H+0 HETATM 54 H UNK 0 2.393 2.748 3.008 0.00 0.00 H+0 HETATM 55 H UNK 0 2.939 1.068 2.675 0.00 0.00 H+0 HETATM 56 H UNK 0 0.049 -2.331 -0.363 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.598 -2.518 -1.927 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.906 -0.851 -1.392 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.839 -1.755 -2.620 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.483 -1.468 0.368 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.607 -1.245 -0.980 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.252 -0.128 -0.769 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.515 -4.171 -2.089 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.032 -3.886 -0.418 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.170 -3.643 -1.752 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.454 -2.523 2.626 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.820 -4.990 2.495 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.116 -4.825 0.751 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.172 -4.019 1.922 0.00 0.00 H+0 HETATM 70 H UNK 0 1.376 -3.960 2.747 0.00 0.00 H+0 HETATM 71 H UNK 0 2.754 -4.750 0.835 0.00 0.00 H+0 HETATM 72 H UNK 0 1.528 -4.139 -0.295 0.00 0.00 H+0 HETATM 73 H UNK 0 1.137 -5.426 0.850 0.00 0.00 H+0 HETATM 74 H UNK 0 3.200 -2.630 2.321 0.00 0.00 H+0 HETATM 75 H UNK 0 1.907 -1.512 2.569 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 3 1 CONECT 3 10 4 2 CONECT 4 5 3 39 CONECT 5 4 35 6 CONECT 6 7 13 5 CONECT 7 8 6 10 CONECT 8 7 9 CONECT 9 8 40 41 42 CONECT 10 3 7 11 CONECT 11 10 12 CONECT 12 11 43 44 45 CONECT 13 14 6 22 CONECT 14 15 13 25 CONECT 15 16 14 46 CONECT 16 19 15 17 CONECT 17 16 18 CONECT 18 17 47 48 49 CONECT 19 16 20 22 CONECT 20 19 21 CONECT 21 20 50 51 52 CONECT 22 23 13 19 CONECT 23 22 24 CONECT 24 23 53 54 55 CONECT 25 14 26 31 56 CONECT 26 25 27 CONECT 27 26 28 57 58 CONECT 28 27 29 30 59 CONECT 29 28 60 61 62 CONECT 30 28 63 64 65 CONECT 31 32 33 25 66 CONECT 32 31 67 68 69 CONECT 33 35 31 34 70 CONECT 34 33 71 72 73 CONECT 35 5 33 74 75 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 4 CONECT 40 9 CONECT 41 9 CONECT 42 9 CONECT 43 12 CONECT 44 12 CONECT 45 12 CONECT 46 15 CONECT 47 18 CONECT 48 18 CONECT 49 18 CONECT 50 21 CONECT 51 21 CONECT 52 21 CONECT 53 24 CONECT 54 24 CONECT 55 24 CONECT 56 25 CONECT 57 27 CONECT 58 27 CONECT 59 28 CONECT 60 29 CONECT 61 29 CONECT 62 29 CONECT 63 30 CONECT 64 30 CONECT 65 30 CONECT 66 31 CONECT 67 32 CONECT 68 32 CONECT 69 32 CONECT 70 33 CONECT 71 34 CONECT 72 34 CONECT 73 34 CONECT 74 35 CONECT 75 35 MASTER 0 0 0 0 0 0 0 0 75 0 154 0 END SMILES for NP0043447 (neglignan E)[H]C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C2=C1[C@]([H])(OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C21 INCHI for NP0043447 (neglignan E)InChI=1S/C28H40O7/c1-15(2)14-35-24-17(4)16(3)11-18-12-20(29-5)25(31-7)27(33-9)22(18)23-19(24)13-21(30-6)26(32-8)28(23)34-10/h12-13,15-17,24H,11,14H2,1-10H3/t16-,17-,24+/m0/s1 3D Structure for NP0043447 (neglignan E) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C28H40O7 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 488.6210 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 488.27740 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (9S,10S,11R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-11-(2-methylpropoxy)tricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaene | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (9S,10S,11R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-11-(2-methylpropoxy)tricyclo[10.4.0.0^{2,7}]hexadeca-1(12),2,4,6,13,15-hexaene | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C2=C1[C@]([H])(OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C21 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C28H40O7/c1-15(2)14-35-24-17(4)16(3)11-18-12-20(29-5)25(31-7)27(33-9)22(18)23-19(24)13-21(30-6)26(32-8)28(23)34-10/h12-13,15-17,24H,11,14H2,1-10H3/t16-,17-,24+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VLURTMXFQXKLON-WOGXIUBCSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aromatic homopolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 30825793 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 71726170 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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