Showing NP-Card for 29-N-demethylparaherquamide J (NP0014856)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:54:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:18:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014856 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 29-N-demethylparaherquamide J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 29-N-demethylparaherquamide J is found in Aspergillus duricaulis. It was first documented in 2015 (PMID: 26517152). Based on a literature review very few articles have been published on CHEMBL3741682. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014856 (29-N-demethylparaherquamide J)Mrv1652306242120073D 66 72 0 0 0 0 999 V2000 -7.6787 -0.8559 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1808 -1.0539 -1.0226 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7322 -0.7005 0.4022 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4102 -0.0938 0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2405 -1.0401 0.5247 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0674 -0.1433 0.6660 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -0.6878 0.5517 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2911 -1.1865 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 -1.7689 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 0.5636 0.3314 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8000 1.5024 -0.5053 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1684 1.0114 -0.3104 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9051 0.6745 -1.5822 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2264 0.1961 -1.2118 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 -0.0781 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7973 0.4344 -2.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 1.9499 0.3728 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 1.2399 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 1.6576 1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 1.3053 1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 1.7919 2.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 1.4079 1.7622 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 0.8396 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 0.3864 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -0.1581 -1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -0.2276 -1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 0.2195 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 0.7562 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 1.2712 1.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 1.7015 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7634 1.1839 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 0.0080 -0.4781 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8402 -0.1152 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5556 -1.2163 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 0.0872 -1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0323 -0.2858 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8994 -0.3475 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1456 -1.8598 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8532 -2.0587 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4471 0.0730 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7427 -1.5918 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -1.7599 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 -1.5914 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 0.2665 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -0.7503 2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 -0.8740 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 -2.2897 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -1.5198 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -2.7451 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 -2.0205 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 2.5499 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 1.2887 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 1.6661 -2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 0.0763 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 2.9582 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 1.8254 2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 -0.5140 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 -0.6522 -2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1373 2.5787 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7432 1.6848 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7300 0.3472 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6207 0.3189 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0615 -1.1901 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3438 -2.1383 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5155 -1.2823 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7679 -1.0247 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 17 1 1 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 10 20 1 1 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 15 2 1 0 0 0 0 28 23 1 0 0 0 0 14 4 1 0 0 0 0 35 27 1 0 0 0 0 4 18 1 1 0 0 0 12 6 1 0 0 0 0 24 10 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 2 39 1 6 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 1 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 17 55 1 0 0 0 0 22 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END 3D MOL for NP0014856 (29-N-demethylparaherquamide J)RDKit 3D 66 72 0 0 0 0 0 0 0 0999 V2000 -7.6787 -0.8559 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1808 -1.0539 -1.0226 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7322 -0.7005 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4102 -0.0938 0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2405 -1.0401 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 -0.1433 0.6660 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -0.6878 0.5517 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2911 -1.1865 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 -1.7689 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 0.5636 0.3314 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8000 1.5024 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1684 1.0114 -0.3104 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9051 0.6745 -1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 0.1961 -1.2118 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 -0.0781 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7973 0.4344 -2.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 1.9499 0.3728 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 1.2399 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 1.6576 1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 1.3053 1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 1.7919 2.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 1.4079 1.7622 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 0.8396 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 0.3864 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -0.1581 -1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -0.2276 -1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 0.2195 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 0.7562 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 1.2712 1.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 1.7015 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7634 1.1839 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 0.0080 -0.4781 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8402 -0.1152 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5556 -1.2163 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 0.0872 -1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0323 -0.2858 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8994 -0.3475 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1456 -1.8598 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8532 -2.0587 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4471 0.0730 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7427 -1.5918 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -1.7599 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 -1.5914 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 0.2665 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -0.7503 2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 -0.8740 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 -2.2897 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -1.5198 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -2.7451 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 -2.0205 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 2.5499 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 1.2887 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 1.6661 -2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 0.0763 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 2.9582 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 1.8254 2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 -0.5140 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 -0.6522 -2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1373 2.5787 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7432 1.6848 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7300 0.3472 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6207 0.3189 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0615 -1.1901 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3438 -2.1383 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5155 -1.2823 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7679 -1.0247 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 7 10 1 0 10 11 1 0 12 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 12 17 1 1 17 18 1 0 18 19 2 0 10 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 6 32 34 1 0 32 35 1 0 15 2 1 0 28 23 1 0 14 4 1 0 35 27 1 0 4 18 1 1 12 6 1 0 24 10 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 6 3 40 1 0 3 41 1 0 5 42 1 0 5 43 1 0 6 44 1 1 8 45 1 0 8 46 1 0 8 47 1 0 9 48 1 0 9 49 1 0 9 50 1 0 11 51 1 0 11 52 1 0 13 53 1 0 13 54 1 0 17 55 1 0 22 56 1 0 25 57 1 0 26 58 1 0 30 59 1 0 31 60 1 0 33 61 1 0 33 62 1 0 33 63 1 0 34 64 1 0 34 65 1 0 34 66 1 0 M END 3D SDF for NP0014856 (29-N-demethylparaherquamide J)Mrv1652306242120073D 66 72 0 0 0 0 999 V2000 -7.6787 -0.8559 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1808 -1.0539 -1.0226 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7322 -0.7005 0.4022 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4102 -0.0938 0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2405 -1.0401 0.5247 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0674 -0.1433 0.6660 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -0.6878 0.5517 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2911 -1.1865 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 -1.7689 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 0.5636 0.3314 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8000 1.5024 -0.5053 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1684 1.0114 -0.3104 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9051 0.6745 -1.5822 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2264 0.1961 -1.2118 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 -0.0781 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7973 0.4344 -2.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 1.9499 0.3728 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 1.2399 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 1.6576 1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 1.3053 1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 1.7919 2.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 1.4079 1.7622 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 0.8396 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 0.3864 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -0.1581 -1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -0.2276 -1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 0.2195 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 0.7562 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 1.2712 1.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 1.7015 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7634 1.1839 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 0.0080 -0.4781 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8402 -0.1152 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5556 -1.2163 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 0.0872 -1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0323 -0.2858 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8994 -0.3475 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1456 -1.8598 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8532 -2.0587 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4471 0.0730 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7427 -1.5918 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -1.7599 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 -1.5914 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 0.2665 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -0.7503 2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 -0.8740 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 -2.2897 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -1.5198 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -2.7451 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 -2.0205 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 2.5499 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 1.2887 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 1.6661 -2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 0.0763 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 2.9582 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 1.8254 2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 -0.5140 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 -0.6522 -2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1373 2.5787 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7432 1.6848 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7300 0.3472 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6207 0.3189 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0615 -1.1901 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3438 -2.1383 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5155 -1.2823 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7679 -1.0247 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 17 1 1 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 10 20 1 1 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 15 2 1 0 0 0 0 28 23 1 0 0 0 0 14 4 1 0 0 0 0 35 27 1 0 0 0 0 4 18 1 1 0 0 0 12 6 1 0 0 0 0 24 10 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 2 39 1 6 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 1 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 17 55 1 0 0 0 0 22 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > <DATABASE_ID> NP0014856 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N1C(=O)[C@]2(C3=C1C1=C(OC(C([H])=C([H])O1)(C([H])([H])[H])C([H])([H])[H])C([H])=C3[H])C([H])([H])[C@@]13N([H])C(=O)[C@@]4(N(C(=O)[C@]([H])(C([H])([H])[H])C4([H])[H])C1([H])[H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H31N3O5/c1-14-10-26-11-17-24(4,5)27(12-25(17,29-21(26)32)13-30(26)20(14)31)15-6-7-16-19(18(15)28-22(27)33)34-9-8-23(2,3)35-16/h6-9,14,17H,10-13H2,1-5H3,(H,28,33)(H,29,32)/t14-,17+,25-,26+,27-/m1/s1 > <INCHI_KEY> PEVZJUJQPWJAGG-PVKOJMPMSA-N > <FORMULA> C27H31N3O5 > <MOLECULAR_WEIGHT> 477.561 > <EXACT_MASS> 477.22637111 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 66 > <JCHEM_AVERAGE_POLARIZABILITY> 52.021457522426886 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1'R,3'S,7'S,8R,11'R)-4,4,4',4',11'-pentamethyl-9,10-dihydro-4H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-9,10',13'-trione > <ALOGPS_LOGP> 3.40 > <JCHEM_LOGP> 1.839679159666665 > <ALOGPS_LOGS> -3.38 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.061584483904737 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.409400320649626 > <JCHEM_PKA_STRONGEST_BASIC> -0.6395003070535649 > <JCHEM_POLAR_SURFACE_AREA> 96.97000000000001 > <JCHEM_REFRACTIVITY> 128.25779999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.99e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1'R,3'S,7'S,8R,11'R)-4,4,4',4',11'-pentamethyl-10H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-9,10',13'-trione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014856 (29-N-demethylparaherquamide J)RDKit 3D 66 72 0 0 0 0 0 0 0 0999 V2000 -7.6787 -0.8559 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1808 -1.0539 -1.0226 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7322 -0.7005 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4102 -0.0938 0.1977 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2405 -1.0401 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 -0.1433 0.6660 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 -0.6878 0.5517 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2911 -1.1865 1.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 -1.7689 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 0.5636 0.3314 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8000 1.5024 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1684 1.0114 -0.3104 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9051 0.6745 -1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 0.1961 -1.2118 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 -0.0781 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7973 0.4344 -2.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 1.9499 0.3728 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 1.2399 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 1.6576 1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 1.3053 1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 1.7919 2.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 1.4079 1.7622 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 0.8396 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 0.3864 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -0.1581 -1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -0.2276 -1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 0.2195 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 0.7562 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 1.2712 1.3418 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 1.7015 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7634 1.1839 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 0.0080 -0.4781 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8402 -0.1152 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5556 -1.2163 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 0.0872 -1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0323 -0.2858 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8994 -0.3475 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1456 -1.8598 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8532 -2.0587 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4471 0.0730 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7427 -1.5918 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -1.7599 -0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 -1.5914 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 0.2665 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -0.7503 2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7448 -0.8740 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 -2.2897 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -1.5198 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -2.7451 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 -2.0205 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 2.5499 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 1.2887 -1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 1.6661 -2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 0.0763 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 2.9582 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 1.8254 2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 -0.5140 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4956 -0.6522 -2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1373 2.5787 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7432 1.6848 0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7300 0.3472 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6207 0.3189 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0615 -1.1901 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3438 -2.1383 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5155 -1.2823 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7679 -1.0247 1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 7 10 1 0 10 11 1 0 12 11 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 12 17 1 1 17 18 1 0 18 19 2 0 10 20 1 1 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 6 32 34 1 0 32 35 1 0 15 2 1 0 28 23 1 0 14 4 1 0 35 27 1 0 4 18 1 1 12 6 1 0 24 10 1 0 1 36 1 0 1 37 1 0 1 38 1 0 2 39 1 6 3 40 1 0 3 41 1 0 5 42 1 0 5 43 1 0 6 44 1 1 8 45 1 0 8 46 1 0 8 47 1 0 9 48 1 0 9 49 1 0 9 50 1 0 11 51 1 0 11 52 1 0 13 53 1 0 13 54 1 0 17 55 1 0 22 56 1 0 25 57 1 0 26 58 1 0 30 59 1 0 31 60 1 0 33 61 1 0 33 62 1 0 33 63 1 0 34 64 1 0 34 65 1 0 34 66 1 0 M END PDB for NP0014856 (29-N-demethylparaherquamide J)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -7.679 -0.856 -1.150 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.181 -1.054 -1.023 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.732 -0.701 0.402 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.410 -0.094 0.198 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.240 -1.040 0.525 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.067 -0.143 0.666 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.715 -0.688 0.552 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.291 -1.187 1.952 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.454 -1.769 -0.411 0.00 0.00 C+0 HETATM 10 C UNK 0 0.097 0.564 0.331 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.800 1.502 -0.505 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.168 1.011 -0.310 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.905 0.675 -1.582 0.00 0.00 C+0 HETATM 14 N UNK 0 -4.226 0.196 -1.212 0.00 0.00 N+0 HETATM 15 C UNK 0 -5.437 -0.078 -1.856 0.00 0.00 C+0 HETATM 16 O UNK 0 -5.797 0.434 -2.953 0.00 0.00 O+0 HETATM 17 N UNK 0 -3.082 1.950 0.373 0.00 0.00 N+0 HETATM 18 C UNK 0 -4.220 1.240 0.881 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.972 1.658 1.778 0.00 0.00 O+0 HETATM 20 C UNK 0 0.329 1.305 1.577 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.531 1.792 2.385 0.00 0.00 O+0 HETATM 22 N UNK 0 1.718 1.408 1.762 0.00 0.00 N+0 HETATM 23 C UNK 0 2.338 0.840 0.616 0.00 0.00 C+0 HETATM 24 C UNK 0 1.396 0.386 -0.267 0.00 0.00 C+0 HETATM 25 C UNK 0 1.848 -0.158 -1.486 0.00 0.00 C+0 HETATM 26 C UNK 0 3.191 -0.228 -1.764 0.00 0.00 C+0 HETATM 27 C UNK 0 4.134 0.220 -0.889 0.00 0.00 C+0 HETATM 28 C UNK 0 3.708 0.756 0.307 0.00 0.00 C+0 HETATM 29 O UNK 0 4.500 1.271 1.342 0.00 0.00 O+0 HETATM 30 C UNK 0 5.823 1.702 1.189 0.00 0.00 C+0 HETATM 31 C UNK 0 6.763 1.184 0.417 0.00 0.00 C+0 HETATM 32 C UNK 0 6.625 0.008 -0.478 0.00 0.00 C+0 HETATM 33 C UNK 0 7.840 -0.115 -1.368 0.00 0.00 C+0 HETATM 34 C UNK 0 6.556 -1.216 0.411 0.00 0.00 C+0 HETATM 35 O UNK 0 5.452 0.087 -1.297 0.00 0.00 O+0 HETATM 36 H UNK 0 -8.032 -0.286 -0.266 0.00 0.00 H+0 HETATM 37 H UNK 0 -7.899 -0.348 -2.105 0.00 0.00 H+0 HETATM 38 H UNK 0 -8.146 -1.860 -1.124 0.00 0.00 H+0 HETATM 39 H UNK 0 -5.853 -2.059 -1.316 0.00 0.00 H+0 HETATM 40 H UNK 0 -6.447 0.073 0.758 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.743 -1.592 1.060 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.202 -1.760 -0.289 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.468 -1.591 1.461 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.167 0.267 1.723 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.948 -0.750 2.733 0.00 0.00 H+0 HETATM 46 H UNK 0 0.745 -0.874 2.176 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.332 -2.290 1.980 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.877 -1.520 -1.402 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.925 -2.745 -0.154 0.00 0.00 H+0 HETATM 50 H UNK 0 0.638 -2.021 -0.435 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.643 2.550 -0.239 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.491 1.289 -1.568 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.096 1.666 -2.076 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.375 0.076 -2.304 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.916 2.958 0.463 0.00 0.00 H+0 HETATM 56 H UNK 0 2.246 1.825 2.590 0.00 0.00 H+0 HETATM 57 H UNK 0 1.106 -0.514 -2.205 0.00 0.00 H+0 HETATM 58 H UNK 0 3.496 -0.652 -2.709 0.00 0.00 H+0 HETATM 59 H UNK 0 6.137 2.579 1.777 0.00 0.00 H+0 HETATM 60 H UNK 0 7.743 1.685 0.450 0.00 0.00 H+0 HETATM 61 H UNK 0 8.730 0.347 -0.888 0.00 0.00 H+0 HETATM 62 H UNK 0 7.621 0.319 -2.368 0.00 0.00 H+0 HETATM 63 H UNK 0 8.062 -1.190 -1.484 0.00 0.00 H+0 HETATM 64 H UNK 0 6.344 -2.138 -0.159 0.00 0.00 H+0 HETATM 65 H UNK 0 7.516 -1.282 0.957 0.00 0.00 H+0 HETATM 66 H UNK 0 5.768 -1.025 1.185 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 1 3 15 39 CONECT 3 2 4 40 41 CONECT 4 3 5 14 18 CONECT 5 4 6 42 43 CONECT 6 5 7 12 44 CONECT 7 6 8 9 10 CONECT 8 7 45 46 47 CONECT 9 7 48 49 50 CONECT 10 7 11 20 24 CONECT 11 10 12 51 52 CONECT 12 11 13 17 6 CONECT 13 12 14 53 54 CONECT 14 13 15 4 CONECT 15 14 16 2 CONECT 16 15 CONECT 17 12 18 55 CONECT 18 17 19 4 CONECT 19 18 CONECT 20 10 21 22 CONECT 21 20 CONECT 22 20 23 56 CONECT 23 22 24 28 CONECT 24 23 25 10 CONECT 25 24 26 57 CONECT 26 25 27 58 CONECT 27 26 28 35 CONECT 28 27 29 23 CONECT 29 28 30 CONECT 30 29 31 59 CONECT 31 30 32 60 CONECT 32 31 33 34 35 CONECT 33 32 61 62 63 CONECT 34 32 64 65 66 CONECT 35 32 27 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 2 CONECT 40 3 CONECT 41 3 CONECT 42 5 CONECT 43 5 CONECT 44 6 CONECT 45 8 CONECT 46 8 CONECT 47 8 CONECT 48 9 CONECT 49 9 CONECT 50 9 CONECT 51 11 CONECT 52 11 CONECT 53 13 CONECT 54 13 CONECT 55 17 CONECT 56 22 CONECT 57 25 CONECT 58 26 CONECT 59 30 CONECT 60 31 CONECT 61 33 CONECT 62 33 CONECT 63 33 CONECT 64 34 CONECT 65 34 CONECT 66 34 MASTER 0 0 0 0 0 0 0 0 66 0 144 0 END SMILES for NP0014856 (29-N-demethylparaherquamide J)[H]N1C(=O)[C@]2(C3=C1C1=C(OC(C([H])=C([H])O1)(C([H])([H])[H])C([H])([H])[H])C([H])=C3[H])C([H])([H])[C@@]13N([H])C(=O)[C@@]4(N(C(=O)[C@]([H])(C([H])([H])[H])C4([H])[H])C1([H])[H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H] INCHI for NP0014856 (29-N-demethylparaherquamide J)InChI=1S/C27H31N3O5/c1-14-10-26-11-17-24(4,5)27(12-25(17,29-21(26)32)13-30(26)20(14)31)15-6-7-16-19(18(15)28-22(27)33)34-9-8-23(2,3)35-16/h6-9,14,17H,10-13H2,1-5H3,(H,28,33)(H,29,32)/t14-,17+,25-,26+,27-/m1/s1 3D Structure for NP0014856 (29-N-demethylparaherquamide J) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H31N3O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 477.5610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 477.22637 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1'R,3'S,7'S,8R,11'R)-4,4,4',4',11'-pentamethyl-9,10-dihydro-4H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-9,10',13'-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1'R,3'S,7'S,8R,11'R)-4,4,4',4',11'-pentamethyl-10H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-9,10',13'-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]1C[C@@]23C[C@@H]4[C@@](C[C@@]5(C(=O)NC6=C5C=CC5=C6OC=CC(C)(C)O5)C4(C)C)(CN2C1=O)NC3=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H31N3O5/c1-14-10-26-11-17-24(4,5)27(12-25(17,29-21(26)32)13-30(26)20(14)31)15-6-7-16-19(18(15)28-22(27)33)34-9-8-23(2,3)35-16/h6-9,14,17H,10-13H2,1-5H3,(H,28,33)(H,29,32)/t14-,17+,25-,26+,27-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PEVZJUJQPWJAGG-PVKOJMPMSA-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 | NPA012534 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 58919003 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 127037726 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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